disubstituted Pyridines

Compound Atom No. exp. Pyridine
Increments 		Arosim without
Correction		 Arosim with
Correction 		ChemWindow Specal C-Spec 2
(calc)+ 		C-Spec 2
(pcalc)++ 		g- NMR Hyper- NMR
A* 		Hyper- NMR
B** 		Hyper- NMR
C*** 		Hyper- NMR
D**** 		CNMR
[Picture] 2 149.4 151.8
2.4		 156.6
7.2		 154.4
5.0		 151.8
2.4		 148.4
1.0		 135.2
14.2		 156.5
7.1		 151.8
2.4		 192.4
43.0		 183.4
34.0		 190.8
41.4		 179.9
30.5		 148.4
1.0
3 130.8 132.5
1.7		 130.5
0.3		 128.3
2.5		 132.5
1.7		 129.9
0.9		 135.2
4.4		 130.3
0.5		 132.5
1.7		 151.1
20.3		 139.7
8.9		 149.9
19.1		 136.9
6.1		 129.9
0.9
4 138.9 138.8
0.1		 137.8
1.1		 138.2
0.7		 138.8
0.1		 137.9
1.0		 130.3
8.6		 137.5
1.4		 138.8
0.1		 131.6
7.3		 111.6
27.3		 135.4
3.5		 114.7
24.2		 138.0
0.9
5 123.4 123.1
0.3		 123.3
0.1		 123.3
0.1		 123.1
0.3		 122.5
0.9		 128.0
4.6		 123.1
0.3		 123.1
0.3		 131.8
8.4		 110.4
13.0		 134.6
11.2		 112.4
11.0		 122.6
0.8
6 147.4 149.0
1.6		 149.4
2.0		 149.3
1.9		 149.0
1.6		 146.4
1.0		 128.0
19.4		 149.3
1.9		 149.0
1.6		 173.1
25.7		 155.0
7.6		 174.7
27.3		 154.8
7.4		 146.4
1.0
[Picture] 2 153.6 No NO2- Increment 163.2
9.6		 167.7
14.1		 156.2
2.6		 156.0
2.4		 141.8
11.8		 163.1
9.5		 161.1
7.5		 163.2
9.6		 149.0
4.6		 170.7
17.1		 156.5
2.9		 153.1
0.5
3 128.3 130.3
2.0		 126.2
2.1		 128.8
0.5		 154.0
25.7		 135.0
6.7		 130.1
1.8		 108.9
19.4		 195.4
67.1		 181.1
52.8		 189.9
61.6		 173.5
45.2		 133.7
5.4
4 135.3 131.9
3.4		 132.8
2.5		 133.1
2.2		 134.8
0.5		 125.4
10.9		 131.6
3.7		 138.0
2.7		 119.5
15.8		 99.9
35.4		 126.3
9.0		 106.4
28.9		 133.9
1.4
5 113.6 114.7
1.1		 114.3
0.7		 113.9
0.3		 117.5
3.9		 119.4
5.8		 114.5
0.9		 113.0
0.6		 124.4
10.8		 101.0
12.6		 130.0
16.4		 105.9
7.7		 111.6
2.0
6 155.8 156.8
1.0		 156.8
1.0		 155.0
0.8		 112.8
43.0		 135.4
20.4		 156.7
0.9		 148.9
6.9		 184.4
28.6		 168.5
12.7		 187.1
31.3		 170.2
14.4		 155.0
0.8
[Picture] 2 143.5 No NO2 Increment 151.3
7.8		 148.0
4.5		 147.2
3.7		 144.7
1.2		 129.9
13.6		 151.2
7.7		 152.1
8.6		 185.8
42.3		 177.5
34.0		 183.0
39.5		 175.5
32.0		 144.7
1.2
3 144.9 144.1
0.8		 142.9
2.0		 144.2
0.7		 141.5
3.4		 148.8
3.9		 143.9
1.0		 124.3
20.6		 171.7
26.8		 159.2
14.3		 179.3
34.4		 166.2
21.3		 140.8
4.1
4 134.4 132.5
1.9		 133.1
1.3		 134.1
0.3		 134.2
0.8		 125.0
9.4		 132.2
2.2		 139.0
4.6		 124.4
10.0		 105.3
29.1		 127.3
7.1		 107.5
26.9		 133.3
1.1
5 123.3 122.8
0.5		 122.8
0.5		 123.3
0.0		 124.4
1.1		 127.5
4.2		 122.6
0.7		 122.4
0.9		 130.5
7.2		 109.1
14.2		 134.1
10.8		 111.9
11.4		 122.4
0.9
6 152.6 157.4
4.8		 154.8
2.2		 156.5
3.9		 153.0
0.4		 136.0
16.6		 157.3
4.7		 150.4
2.2		 178.4
25.8		 168.5
15.9		 181.0
28.4		 163.5
10.9		 151.2
1.4
[Picture] 2 158.9 161.9
2.7		 168.0
9.1		 168.0
9.1		 161.6
2.7		 158.8
0.1		 146.6
12.3		 167.9
9.0		 161.0
2.1		 182.5
23.6		 165.4
6.5		 184.5
25.6		 166.7
7.8		 158.2
0.7
3 109.1 109.7
0.0		 111.1
2.0		 111.1
2.0		 109.7
0.6		 107.9
1.2		 115.8
6.7		 110.9
1.8		 108.5
0.6		 129.3
20.2		 103.8
5.3		 136.5
27.4		 110.3
1.2		 108.2
0.9
4 148.9 148.8
0.1		 146.0
2.9		 146.0
2.9		 148.8
0.1		 150.0
1.1		 138.5
10.4		 145.7
3.2		 155.0
6.1		 139.3
9.6		 121.0
27.9		 144.9
4.0		 126.3
22.6		 146.7
2.2
5 115.6 113.8
1.8		 114.5
1.1		 114.5
1.1		 113.8
1.8		 122.3
6.7		 119.2
3.6		 114.3
1.3		 112.6
3.0		 130.4
14.8		 105.3
10.3		 136.5
20.9		 110.8
4.8		 119.6
4.0
6 147.8 149.4
1.6		 150.6
2.8		 150.6
2.8		 149.4
1.6		 149.4
1.6		 129.2
18.6		 150.2
2.4		 148.8
1.0		 174.1
26.3		 154.7
6.9		 177.9
30.1		 157.5
9.7		 145.5
2.3
[Picture] 2 157.0 159.7
2.7		 166.2
9.2		 166.2
9.2		 159.7
2.7		 161.2
4.2		 144.8
12.2		 166.1
9.1		 159.7
2.7		 182.7
25.7		 165.9
8.9		 183.7
26.7		 165.8
8.8		 161.4
4.4
3 109.6 109.6
0.0		 111.8
2.2		 111.8
2.2		 109.6
0.0		 111.3
1.7		 116.5
6.9		 111.6
2.0		 109.6
0.0		 130.8
21.2		 107.9
1.7		 135.2
25.6		 111.8
2.2		 110.9
1.3
4 137.7 137.8
0.1		 137.2
0.5		 137.2
0.5		 137.8
0.1		 136.2
1.5		 129.7
8.0		 136.9
0.8		 137.8
0.1		 128.9
8.8		 107.9
29.8		 144.9
7.2		 114.4
23.3		 138.0
0.3
5 121.1 121.2
0.1		 120.1
1.0		 120.1
1.0		 121.2
0.1		 118.9
2.2		 124.8
3.7		 119.9
1.2		 121.2
0.1		 158.1
37.0		 145.7
24.6		 136.5
15.4		 133.6
12.5		 123.6
2.5
6 146.6 148.6
2.0		 151.1
4.5		 151.1
4.5		 148.6
2.0		 146.5
0.1		 129.7
16.9		 151.0
4.4		 148.6
2.0		 167.1
20.5		 147.7
1.1		 177.9
31.3		 153.4
6.8		 144.2
2.4
[Picture] 2 157.5 161.4
3.9		 167.0
9.5		 167.0
9.5		 163.3
5.8		 161.2
3.7		 145.6
11.9		 166.9
9.4		 161.4
3.9		 No Calculations possible 162.0
4.5
3 111.0 111.3
0.3		 112.0
1.0		 112.0
1.0		 111.1
0.1		 114.9
3.9		 116.7
5.7		 111.8
0.8		 111.3
0.3		 110.9
0.1
4 145.5 147.1
1.6		 145.7
0.2		 145.7
0.2		 132.2
13.3		 145.7
0.2		 138.2
7.3		 145.4
0.1		 147.1
1.6		 143.2
2.3
5 78.0 84.6
6.6		 79.7
1.7		 79.7
1.7		 113.1
35.1		 88.8
10.8		 84.4
6.4		 79.5
1.5		 84.6
6.6		 85.1
7.1
6 153.9 156.0
2.1		 159.6
5.7		 159.6
5.7		 143.1
10.8		 154.6
0.7		 138.2
15.7		 159.5
5.6		 156.0
2.1		 153.2
0.7
[Picture] 2 157.0 158.8
1.8		 165.1
8.1		 165.1
8.1		 158.8
1.8		 161.9
4.9		 143.7
13.3		 165.0
8.0		 158.4
1.4		 182.7
25.7		 164.0
7.0		 183.4
26.4		 163.6
6.6		 162.5
5.5
3 108.5 108.1
0.4		 110.3
1.8		 110.3
1.8		 108.1
0.4		 107.5
1.0		 115.0
6.5		 110.1
1.6		 108.5
0.0		 128.1
19.6		 104.2
4.3		 135.8
27.3		 111.6
3.1		 107.9
0.6
4 138.7 138.2
0.5		 137.5
1.2		 137.5
1.2		 138.2
0.5		 138.6
0.1		 130.0
8.7		 137.2
1.5		 137.4
1.3		 132.4
6.3		 109.0
29.7		 138.3
0.4		 114.0
24.7		 134.6
4.1
5 122.5 122.0
0.5		 123.0
0.5		 123.0
0.5		 122.0
0.5		 129.6
7.1		 127.7
5.2		 122.8
0.3		 128.5
6.0		 136.7
14.2		 116.4
6.1		 142.8
20.3		 122.2
0.3		 127.0
4.5
6 147.5 150.2
2.7		 151.4
3.9		 151.4
3.9		 150.2
2.7		 147.3
0.2		 130.0
17.5		 151.3
3.8		 148.5
1.0		 174.5
27.0		 152.7
5.2		 176.9
29.4		 153.9
6.4		 148.7
1.2
[Picture] 2 157.3 No Increments for NO2 174.2
16.9		 174.2
16.9		 167.2
9.9		 161.2
3.9		 152.8
4.5		 174.4
17.1		 161.1
3.8		 184.1
26.8		 171.0
13.7		 189.6
32.3		 175.8
18.5		 155.4
1.9
3 125.0 111.3
13.7		 111.3
13.7		 109.8
15.2		 107.4
17.6		 116.0
9.0		 111.1
13.9		 108.9
16.1		 121.6
3.4		 97.9
27.1		 128.9
3.9		 104.5
20.5		 121.6
3.4
4 133.8 131.9
1.9		 131.9
1.9		 133.1.
0.7		 131.4
2.4		 124.4
9.4		 131.6
2.2		 138.0
4.2		 119.4
14.4		 99.7
34.1		 126.3
7.5		 106.3
27.5		 132.8
1.0
5 143.5 133.7
9.8		 133.7
9.8		 132.9
10.6		 134.2
9.3		 138.4
5.1		 133.5
10.0		 113.0
30.5		 189.6
46.1		 175.6
32.1		 185.1
41.6		 169.3
25.8		 142.9
0.6
6 145.6 145.8
0.2		 145.8
0.2		 144.0
1.6		 146.7
1.1		 124.4
21.2		 145.7
0.1		 148.9
3.3		 158.1
12.5		 140.4
5.2		 164.3
18.7		 146.1
0.5		 146.0
0.4
[Picture] 2 139.7 141.7
2.0		 142.2
2.5		 142.2
2.5		 148.5
8.8		 141.1
1.4		 120.8
 142.1
 141.7
 No Calculations possible! 141.6
1.9
3 129.1 129.1
0.0		 128.4
0.7		 128.4
0.7		 118.5
10.6		 128.6
0.5		 133.1
4.0		 128.2.
0.9		 129.1
0.0		 129.2
0.1
4 138.4 138.8
0.4		 138.0
0.4		 138.0
0.4		 137.7
0.7		 136.0
2.4		 130.5
7.9		 137.7
0.7		 138.8
0.4		 136.4
2.0
5 131.8 131.3
0.5		 128.5
3.3		 128.5
3.3		 134.0
2.2		 125.5
6.3		 133.2
1.4		 128.3
3.5		 131.3
0.5		 129.6
2.2
6 149.1 150.8
1.7		 151.9
2.8		 151.9
2.8		 151.7
2.6		 147.7
1.7		 130.5
18.6		 151.8
2.7		 150.9
1.8		 143.8
5.3
[Picture] 2 139.1 140.8
1.7		 141.1
2.0		 141.1
2.0		 147.6
8.5		 141.2
2.1		 119.7
19.4		 141.0
1.9		 140.4
1.3		 No Calculations possible! 141.3
2.2
3 127.6 127.6
0.0		 126.9
0.7		 126.9
0.7		 117.0
10.6		 128.6
1.0		 131.6
4.0		 152.1
24.5		 128.0
0.4		 128.7
1.1
4 139.5 139.2
0.3		 138.3
1.2		 138.3
1.2		 138.1
1.4		 138.2
1.3		 130.8
8.7		 126.7
12.8		 138.4
1.1		 134.8
4.7
5 132.6 132.1
0.5		 131.4
1.2		 131.4
1.2		 134.8
2.2		 132.6
0.0		 136.1
3.5		 138.0
5.4		 138.6
6.0		 130.4
2.2
6 150.6 152.5
1.9		 152.2
1.6		 152.2
1.6		 153.3
2.7		 151.8
1.2		 130.8
19.8		 131.2
19.4		 150.8
0.2		 149.9
0.7
[Picture] 2 140.5 142.2
1.7		 142.5
2.0		 142.5
2.0		 152.1
11.6		 141.1
0.6		 121.1
19.4		 142.4
1.9		 142.2
1.7		 No Calculations possible! 142.7
2.2
3 129.6 129.6
0.0		 128.6
1.0		 128.6
1.0		 120.0
9.6		 128.6
1.0		 133.3
3.7		 128.4
128.4		 129.6
129.6		 129.6
0.0
4 141.2 141.9
0.7		 140.8
0.4		 140.8
0.4		 132.1
9.1		 136.6
4.6		 133.3
7.9		 140.5
0.7		 141.9
0.7		 137.1
4.1
5 120.1 120.5
0.4		 116.4
3.7		 116.4
3.7		 125.9
5.8		 122.6
2.5		 121.1
1.0		 116.2
3.9		 120.5
0.4		 117.7
2.4
6 151.3 153.3
2.0		 154.7
3.4		 154.7
3.4		 146.2
5.1		 148.9
2.4		 133.3
18.0		 154.6
3.3		 153.3
2.0		 149.5
1.8
[Picture] 2 164.3 163.9
0.4		 174.9
10.6		 174.9
10.6		 163.9
0.4		 161.9
2.7		 153.5
10.8		 174.8
10.5		 148.4
15.9		 207.7
43.4		 198.8
34.5		 209.3
45.0		 198.2
33.9		 161.2
3.1
3 121.1 120.8
0.3		 112.4
8.7		 112.4
8.7		 120.8
0.3		 119.7
1.4		 117.1
4.0		 112.2
8.9		 124.3
3.2		 128.6
7.5		 107.0
14.1		 133.7
12.6		 111.6
9.5		 114.0
7.1
4 132.9 134.6
1.7		 137.8
4.9		 137.8
4.9		 134.6
1.7		 135.3
2.4		 130.3
2.6		 137.5
4.6		 135.5
2.6		 130.7
2.2		 110.6
22.3		 137.3
4.4		 116.7
16.2		 138.8
5.9
5 114.3 114.9
0.6		 122.7
8.4		 122.7
8.4		 114.9
0.6		 112.7
1.6		 127.4
13.1		 122.5
8.2		 131.8
17.5		 159.2
44.9		 146.7
32.4		 148.6
34.3		 134.0
19.7		 125.6
11.3
6 142.8 141.3
1.5		 151.7
8.9		 151.7
8.9		 141.3
1.5		 141.0
1.8		 130.3
12.5		 151.6
8.8		 149.5
6.7		 167.6
24.8		 148.7
5.9		 173.5
30.7		 154.1
11.3		 142.2
0.6
[Picture] 2 158.2 160.7
2.5		 168.0
9.8		 168.0
9.8		 160.7
2.5		 158.7
0.5		 146.6
 167.9
 160.4
 182.3
 165.3
 184.6
 166.9
8.7		 158.7
0.5
3 105.2 105.9
0.7		 107.4
2.2		 107.4
2.2		 105.9
0.7		 105.6
0.4		 112.1
6.9		 107.2
2.0		 106.0
0.8		 127.4
22.2		 102.7
2.5		 134.0
28.8		 108.5
3.3		 107.4
2.2
4 138.2 138.2
0.0		 136.7
1.5		 136.7
1.5		 138.2
0.0		 137.9
0.3		 129.2
9.0		 136.4
1.8		 138.4
0.2		 132.1
6.1		 110.6
27.6		 138.5
0.3		 116.4
21.8		 137.9
0.3
5 113.2 112.4
0.8		 114.5
1.3		 114.5
1.3		 112.4
0.8		 118.7
5.5		 119.2
6.0		 114.3
1.1		 111.2
2.0		 128.2
15.0		 103.0
10.2		 134.8
21.6		 108.9
4.3		 117.6
4.4
6 156.9 157.7
0.8		 159.9
3.0		 159.9
3.0		 157.7
0.8		 156.4
0.5		 138.2
18.7		 159.8
2.9		 162.5
5.6		 182.0
25.1		 166.1
9.2		 186.2
29.3		 169.2
12.3		 156.4
0.5
[Picture] 2 150.7 152.7
2.0		 157.6
6.9		 157.6
2.0		 152.7
2.0		 150.6
0.1		 136.2
14.5		 157.5
6.8		 152.7
2.0		 193.1
42.4		 185.6
34.9		 193.0
42.3		 182.5
31.8		 150.5
0.2
3 123.0 123.1
0.1		 122.3
0.7		 122.3
0.7		 123.1
0.1		 122.9
0.1		 127.0
 122.1
 123.1
 127.4
 106.1
 133.7
 111.7
11.3		 123.7
0.7
4 140.9 142.3
1.4		 138.8
2.1		 138.8
2.1		 142.3
1.4		 140.9
0.0		 131.3
9.6		 138.5
2.4		 142.3
1.4		 135.8
5.1		 116.5
24.4		 137.2
3.7		 116.6
24.3		 141.0
0.1
5 123.0 123.1
0.1		 122.3
0.7		 122.3
0.7		 123.1
0.1		 122.9
0.1		 127.0
4.0		 122.1
0.9		 123.1
0.1		 127.4
4.4		 106.1
16.9		 133.1
10.7		 111.7
11.3		 123.7
0.7
6 150.7 152.7
2.0		 157.6
6.9		 157.6
6.9		 152.7
2.0		 150.6
0.1		 136.2
14.5		 157.5
6.8		 152.7
2.0		 193.1
42.4		 185.6
34.9		 193.0
42.3		 182.5
31.8		 150.5
0.2
[Picture] 2 157.8 160.2
2.4		 168.9
11.1		 168.9
11.1		 160.2
2.4		 161.1
3.3		 147.5
10.3		 168.8
11.0		 160.2
2.4		 181.7
23.9		 166.3
8.5		 186.7
28.9		 170.6
12.8		 152.4
5.4
3 97.9 98.3
0.4		 100.4
2.5		 100.4
2.5		 98.3
0.4		 98.5
0.6		 105.1
7.2		 100.2
2.3		 98.3
0.4		 125.1
27.2		 99.4
1.5		 131.7
33.8		 105.6
7.7		 101.3
3.4
4 139.8 140.3
0.5		 137.6
2.2		 137.6
2.2		 140.3
0.5		 141.2
1.4		 130.1
9.7		 137.3
2.5		 140.3
0.5		 133.2
6.6		 112.4
27.4		 139.8
0.0		 118.4
21.4		 138.8
1.0
5 97.9 98.3
0.4		 100.4
2.5		 100.4
2.5		 98.3
0.4		 98.5
0.6		 105.1
7.2		 100.2
2.3		 98.3
0.4		 125.1
27.2		 99.4
1.5		 131.7
33.8		 105.6
7.7		 101.3
3.4
6 157.8 160.2
2.4		 168.9
11.1		 168.9
11.1		 160.2
2.4		 161.1
3.3		 147.5
10.3		 168.8
11.0		 160.2
2.4		 181.7
23.9		 166.3
8.5		 186.7
28.9		 170.6
12.8		 152.4
5.4
[Picture] 2 149.2 148.1
1.1		 151.5
2.3		 151.5
2.3		 146.2
3.0		 148.9
0.3		 130.1
19.1		 151.4
2.2		 151.0
1.8		 No Calculations possible ! 149.0
0.2
3 120.5 122.2
1.7		 119.6
0.9		 119.6
0.9		 125.9
5.4		 127.1
6.6		 124.3
3.8		 119.4
1.1		 122.2
1.7		 124.2
3.7
4 141.0 141.5
0.5		 142.4
1.4		 142.4
1.4		 124.1
16.9		 132.9
8.1		 134.9
6.1		 142.1
1.1		 141.2
0.2		 139.3
1.7
5 120.5 122.2
1.7		 119.6
0.9		 119.6
0.9		 125.9
5.4		 127.1
6.6		 124.3
3.8		 119.4
1.1		 122.0
1.5		 124.2
3.7
6 149.2 148.1
1.1		 151.5
2.3		 151.5
2.3		 146.2
3.0		 148.9
0.3		 130.1
19.1		 151.4
2.2		 151.0
1.8		 149.0
0.2
averaged error 1.2 4.1 3.7 3.6 3.1 9.9 4.4 3.4 21.4 17.2 22.7 15.1 2.3
Compound Atom No. exp. Pyridine
Increments 		Arosim without
Correction		 Arosim with
Correction 		ChemWindow Specal C-Spec 2
(calc)+ 		C-Spec 2
(pcalc)++ 		g- NMR Hyper- NMR
A* 		Hyper- NMR
B** 		Hyper- NMR
C*** 		Hyper- NMR
D**** 		CNMR

+normal calculation mode
++pyridine als parent structure for calculation
*TINDO/2 without 3 Center Integrals
**TINDO/2 with 3 Center Integrals
***TINDO/1 without 3 Center Integrals
****TINDO/1 with 3 Center Integrals