Trisubstituted Pyridines

Compound Atom No. exp. Pyridine Increments Arosim with
correction		 Arosim without
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] 2 154.2 161.8
7.6		 163.8
9.6		 169.4
15.2		 153.9
0.3		 159.7
5.5		 148.0
6.2		 169.3
15.1		 161.8
7.6		 No Calculations possible! 143.4
10.8
3 104.2 107
2.8		 105.7
1.5		 106.0
1.8		 109.7
5.5		 118.5
14.3		 110.7
6.5		 105.8
1.6		 107.0
2.8		 98.0
6.2
4 139.7 140.7
1		 140.2
0.5		 140.4
0.7		 132.0
7.7		 133.4
6.3		 132.9
6.8		 140.1
0.4		 140.7
1.0		 141.4
1.7
5 120.5 122.4
1.9		 120.5
0		 121.7
1.2		 123.4
2.9		 115.5
5.0		 126.4
5.9		 121.5
1.0		 122.4
1.9		 120.5
0
6 145.5 147.7
2.2		 149.5
4.0		 149.5
4.0		 150.8
5.3		 145.2
0.3		 128.1
17.4		 149.4
3.9		 147.7
2.2		 145.0
0.5
[Picture] 2 153.8 159.9
6.1		 162.9
9.1		 166.9
13.1		 163.0
9.2		 154.9
1.1		 145.5
8.3		 166.8
13.0		 159.9
6.1		 No Calculations possible! 156.2
2.4
3 115.5 118.3
2.8		 116.2
0.7		 118.3
2.8		 119.3
3.8		 114.9
0.6		 123.0
7.5		 118.1
2.6		 118.3
2.8		 119.0
3.5
4 138.9 140.7
1.8		 140.0
1.1		 140.4
1.5		 132.0
6.9		 133.4
5.5		 132.9
6.0		 140.1
1.2		 140.7
1.8		 140.6
1.7
5 107.1 123.2
16.1		 108.4
1.3		 109.4
2.3		 113.8
6.7		 127.1
20		 114.1
7.0		 109.2
2.1		 111.1
4.0		 115.3
8.2
6 146.9 149.6
2.7		 152.0
5.1		 152.0
5.1		 141.7
5.2		 148.9
2.0		 130.6
16.3		 151.9
5.0		 149.6
2.7		 147.2
0.3
[Picture] 2 156.1 161.5
5.4 		164.9
8.8 		167.2
11.1 		164.6
8.5 		157.6
1.5 		145.8
10.3		 167.1
11.0		 159.8
3.7		 No Calculations possible. 160.7
4.6
3 118.7 119.1
0.4 		119.3
0.6 		121.2
2.5 		120.1
1.4 		114.8
3.9 		125.9
7.2		 121.0
2.3		 125.6
6.9		 122.9
4.2
4 139.9 141.1
1.2 		141.3
1.4 		140.7
0.8 		132.4
7.5 		132.1
7.8 		133.2
6.7		 140.4
0.5		 140.3
0.4		 140.5
0.6
5 108.3 109.6
1.3 		108.4
0.1 		107.9
0.4 		112.3
4 		127.1
18.8 		112.6
4.3		 107.7
0.6		 110.0
1.7		 116.2
7.9
6 146.1 148.7
2.6 		150.9
4.8 		150.9
4.8 		140.8
5.3 		148.9
2.8 		129.5
16.6		 150.8
4.7		 148.3
2.2		 149.8
3.7
[Picture] 2 152.8 158.5
5.7 		161.5
8.7 		165.5
12.7 		158.5
5.7 		154.6
1.8 		144.1
8.7		 165.4
12.6		 158.1
5.3		 174.5
21.7		 157.5
4.7		 181.4
28.6		 164.0
11.2		 156.7
3.9
3 114.9 116.3
1.4 		114.4
0.5 		116.6
1.7 		116.3
1.4 		115.6
0.7 		121.3
6.4		 116.4
1.5		 116.7
1.8		 161.5
46.6		 147.5
32.6		 148.9
34.0		 133.2
18.3		 115.3
0.4
4 137.8 138.0
0.2 		137.5
0.3 		137.9
0.1 		138.0
0.2 		135.1
2.7 		130.4
7.4		 137.6
0.2		 137.2
0.6		 130.5
7.3		 108.1
29.7		 137.8
0.0		 114.9
22.9		 137.6
0.2
5 124.4 122.7
1.7 		123.4
1 		124.4
0 		122.7
1.7 		130.1
5.7 		129.1
4.7		 124.2
0.2		 129.2
4.8		 139.9
15.5		 120.3
4.1		 143.3
18.9		 123.5
0.9		 126.2
1.8
6 146.1 148.8
2.7 		149.5
3.4 		149.5
3.4 		148.8
2.7 		149.4
3.3 		128.9
17.2		 149.4
3.3		 147.1
1.0		 176.0
29.9		 155.3
9.2		 177.8
31.7		 155.7
9.6		 148.9
2.8
[Picture] 2 138.4 140.5
2.1 		142.2
3.8 		141.5
3.1 		147.3
8.9 		145.8
7.4 		120.1
18.3		 141.4
3.0		 140.1
1.7		 No Calculations possible! 141.9
3.5
3 132.7 135.8
3.1 		136.8
4.1 		133.2
0.5 		125.2
7.5 		131.1
1.6 		137.9
5.2		 133.0
0.3		 136.2
3.5		 133.5
0.8
4 138.9 139.0
0.1 		139.5
0.6 		138.7
0.2 		137.9
1.0 		135.1
3.8 		131.2
7.7		 138.4
0.5		 138.2
0.7		 135.9
3.0
5 134.2 132.8
1.4 		132.8
1.4 		132.8
1.4 		135.5
1.3 		130.1
4.1 		137.5
3.3		 132.6
1.6		 139.3
5.1		 129.7
4.5
6 148.1 151.1
3.0 		151.6
3.5 		150.3
2.2 		151.9
3.8 		151.8
3.7 		128.9
19.2		 150.2
2.1		 149.4
1.3		 149.5
1.4
[Picture] 2 142.2 143.0
0.8 		144.7
2.5 		142.9
0.7 		149.8
7.6 		139.7
2.5 		121.5
20.7		 142.8
0.6		 141.3
0.9		 No Calculations possible! 142.7
0.5
3 136.6 138.1
1.5		 134.4
2.2		 137.6
1.0		 127.5
9.1		 122.5
14.1		 142.3
5.7		 137.4
0.8		 144.6
8.0		 131.6
5.0
4 138.4 139.0
0.6		 138.7
0.3		 138.7
0.3		 137.9
0.5		 136.2
2.2		 131.2
7.2		 138.4
0.0		 138.2
0.2		 134.9
3.5
5 131.3 130.5
0.8		 128.4
2.9		 128.4
2.9		 133.2
1.9		 120.1
11.2		 133.1
1.8		 128.2
3.1		 130.9
0.4		 125.7
5.6
6 146.0 148.6
2.6		 149.1
3.1		 148.9
2.9		 149.4
3.4		 147.4
1.4		 127.2
18.8		 148.8
2.8		 148.2
2.2		 144.5
1.5
[Picture] 2 141.5 143.8
2.3		 144.1
2.6		 145.4
3.9		 142.7
1.2		 138.0
3.5		 124.0
17.5		 145.3
3.8		 143.8
2.3		 No Calculations possible! 140.0
1.5
3 124.1 126.5
2.4		 121.3
2.8		 122.6
1.5		 118.6
5.5		 118.5
5.6		 127.3
3.2		 122.4
1.7		 126.5
2.4		 124.6
0.5
4 141.1 141.7
0.6		 141.5
0.4		 141.2
0.1		 131.9
9.2		 133.4
7.7		 133.7
7.4		 140.9
0.2		 141.7
0.6		 136.3
4.8
5 131.9 132.5
0.6		 130.1
1.8		 130.1
1.8		 136.2
4.3		 115.2
16.7		 134.8
2.9		 129.9
2.0		 132.5
0.6		 130.5
1.4
6 147.0 150.0
3.0		 150.4
3.4		 150.3
3.3		 153.9
6.9		 147.4
0.4		 128.9
18.1		 150.2
3.2		 150.0
3.0		 144.8
2.2
[Picture] 2 133.5 no incremnt
for NO2 		137.0
3.5		 140.6
7.1		 145.6
12.1		 131.3
2.2		 119.2
14.3		 140.5
7.0		 143.7
10.2		 No Calculations possible! 132.6
0.9
3 146.0 145.0
1.0		 145.0
1.0		 136.5
9.5		 141.5
4.5		 149.7
3.7		 144.8
1.2		 127.2
18.8		 144.8
1.2
4 136.3 133.9
2.4		 134.1
2.2		 136.3
0		 135.0
1.3		 126.6
9.7		 133.8
2.5		 142.3
6.0		 134.6
1.7
5 124.2 123.5
0.7		 123.5
0.7		 127.4
3.2		 119.1
5.1		 128.2
4.0		 123.3
0.9		 123.8
0.4		 119.5
4.7
6 153.4 162.2
8.8		 163.9
10.5		 160.4
7.0		 151.8
1.6		 142.5
10.9		 163.8
10.4		 153.5
0.1		 152.5
0.9
[Picture] 2 158.5 161.2
2.7		 167.9
9.4		 167.9
9.4		 161.2
2.7		 157.7
0.8		 146.5
12.0		 167.8
9.3		 160.3
1.8		 182.3
23.8		 165.6
7.1		 185.0
26.5		 168.0
9.5		 159.2
0.7
3 106.0 106.7
0.7		 108.0
2		 108.0
2		 106.7
0.7		 105.9
0.1		 112.8
6.8		 107.9
1.9		 105.6
0.4		 129.6
23.6		 103.4
2.6		 135.6
29.9		 109.0
3.0		 105.9
0.1
4 149.1 149.0
0.1		 145.9
3.2		 145.9
3.2		 149.0
0.1		 148.8
0.3		 138.4
10.7		 145.6
3.5		 155.4
6.3		 140.8
8.3		 123.0
26.1		 146.5
2.6		 128.6
20.5		 148.7
0.4
5 114.6 113.2
1.4		 115.1
0.5		 115.1
0.5		 113.2
1.4		 117.7
3.1		 119.9
5.3		 115.0
0.4		 110.8
3.8		 130.4
15.8		 104.0
10.6		 136.8
22.2		 109.6
5.0		 113.9
0.7
6 156.4 158.2
1.8		 159.8
3.4		 159.8
3.4		 158.2
1.8		 157.4
1.0		 138.4
18.0		 159.7
3.3		 162.4
6.0		 182.9
26.5		 167.6
11.2		 187.5
31.1		 171.6
15.2		 156.1
0.3
averaged errors 2.4 3.0 3.4 4.5 4.8 9.6 3.3 3.3 21.9 13.8 22.5 11.6 2.6
Compound Atom No. exp. Pyridine Increments Arosim with
correction		 Arosim without
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