Monosubstituted Pyridines

Compound Atom No. exp. Arosim 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] 2 158.9 168.1
9.2		 161.1
2.2		 160.4
1.5		 146.7
12.2		 168.0
9.1		 161.1
2.2		 180.6
21.7		 159.5
0.6		 184.7
25.8		 167.4
8.5		 161.3
2.4
3 108.5 110.4
1.9		 108.9
0.4		 109.1
0.6		 115.1
6.6		 110.2
1.7		 108.9
0.4		 124.1
15.6		 101.7
6.8		 132.0
23.5		 106.8
1.7		 109.5
1.0
4 137.5 136.8
0.7		 138.0
0.5		 138.0
0.5		 129.3
8.2		 136.5
1.0		 138.0
0.5		 131.6
5.9		 110.4
27.1		 138.0
0.5		 115.7
21.8		 139.0
1.5
5 113.3 113.5
0.2		 113.0
0.3		 118.1
4.8		 118.5
5.2		 113.6
0.3		 113.0
0.3		 128.4
15.1		 101.7
11.6		 134.1
20.8		 109.2
4.1		 113.6
0.3
6 147.7 150.7
3.0		 148.9
1.2		 148.5
0.8		 129.3
18.4		 150.6
2.9		 148.9
1.2		 174.4
26.7		 159.5
11.8		 177.8
30.1		 157.2
9.5		 149.5
1.8
[Picture] 2 142.0 144.1
2.1		 149.9
7.9		 142.0
0.0		 122.7
19.3		 144.0
2.0		 143.1
1.1		 No Calculations possible! 142.1
0.1
3 128.0 127.0
1.0		 117.8
10.2		 128.1
0.1		 131.7
3.7		 126.8
1.2		 128.4
0.4		 129.0
1.0
4 138.5 137.6
0.9		 137.9
0.6		 138.5
0.0		 130.1
8.4		 137.3
1.2		 139.0
0.5		 138.6
0.1
5 122.7 122.2
0.5		 125.8
3.1		 122.7
0.0		 126.9
4.2		 122.0
0.7		 123.1
0.4		 122.8
0.1
6 150.0 151.5
1.5		 152.0
2.0		 150.1
0.1		 130.1
19.9		 151.4
1.4		 151.2
1.2		 150.1
0.1
[Picture] 2 151.7 156.2
4.5		 152.1
0.4		 151.5
0.2		 134.8
16.9		 156.1
4.4		 152.1
0.4		 205.3
53.6		 196.8
45.1		 193.4
41.7		 181.5
29.8		 151.5
0.2
3 124.4 124.2
0.2		 124.3
0.1		 124.4
0.0		 128.9
4.5		 124.0
0.4		 124.3
0.1		 127.1
2.7		 105.3
19.1		 134.0
9.6		 111.5
12.9		 124.9
0.5
4 138.8 137.4
1.4		 139.0
0.2		 138.9
0.1		 129.9
8.9		 137.1
1.7		 139.0
0.2		 134.1
4.7		 113.3
25.5		 136.3
2.5		 114.3
24.5		 138.9
0.1
5 122.4 121.9
0.5		 122.4
0.0		 122.4
0.0		 130.1
7.7		 121.7
0.7		 122.4
0.0		 128.8
6.4		 105.9
16.5		 134.2
11.8		 110.8
11.6		 122.4
0.0
6 149.6 151.3
1.7		 150.4
0.8		 149.7
0.1		 126.9
22.7		 151.2
1.6		 150.4
0.8		 174.1
24.5		 155.1
5.5		 175.6
26.0		 155.2
5.6		 149.8
0.2
[Picture] 2 118.1 115.8
2.3		 144.0
25.9		 117.7
0.4		 94.4
23.7		 115.7
2.4		 149.8
31.7		 No Calculations possible! 112.1
6.0
3 135.0 132.7
2.3		 123.7
11.3		 134.3
0.7		 137.4
2.4		 132.5
2.5		 123.6
11.4		 129.0
6.0
4 137.6 137.6
0.0		 129.9
7.7		 137.0
0.6		 130.1
7.5		 151.4
0.3		 149.8
1.9		 138.0
0.4
5 122.9 122.7
0.2		 125.8
2.9		 122.4
0.5		 127.4
4.5		 122.5
0.4		 123.6
0.7		 123.8
0.9
6 150.8 151.5
0.7		 152.0
1.2		 150.0
0.8		 130.1
20.7		 151.4
0.6		 149.8
1.0		 149.8
1.0
[Picture] 2 151.0 153.1
2.1		 144.0
7.0		 151.0
0.0		 131.7
19.3		 153.0
2.0		 151.9
0.9		 No Calculations possible! 151.0
0.0
3 120.8 118.0
2.8		 123.7
2.9		 120.8
0.0		 122.7
1.9		 117.8
3.0		 121.0
0.2		 120.8
0.0
4 138.5 139.2
0.7		 129.9
8.6		 138.5
0.0		 131.7
6.8		 138.9
0.4		 138.6
0.1		 138.5
0.0
5 124.7 125.4
0.7		 125.8
1.1		 124.7
0.0		 130.1
5.4		 125.2
0.5		 124.8
0.1		 124.7
0.0
6 147.8 148.3
0.5		 152.0
4.2		 147.8
0.0		 126.9
20.9		 148.3
0.5		 148.9
1.1		 147.8
0.0
[Picture] 2 148.0 150.3
2.3		 149.5
1.5		 148.9
0.9		 128.9
19.1		 150.2
2.2		 149.5
1.5		 166.7
18.7		 146.8
1.2		 172.7
24.7		 152.0
4.0		 148.9
0.9
3 131.8 130.1
1.7		 131.8
0.0		 132.1
0.3		 134.8
3.0		 129.9
1.9		 131.8
0.0		 160.8
29.0		 148.7
16.9		 150.7
18.9		 136.4
4.6		 132.1
0.3
4 136.7 136.4
0.3		 135.5
1.2		 135.6
1.1		 128.9
7.8		 136.1
0.6		 135.5
1.2		 127.0
9.7		 105.3
31.4		 133.8
2.9		 111.5
25.2		 135.6
1.1
5 124.5 125.2
0.7		 124.3
0.2		 124.3
0.2		 129.9
5.4		 125.0
0.5		 124.3
0.2		 131.1
6.6		 109.1
15.4		 135.1
10.6		 112.4
12.1		 124.3
0.2
6 148.0 148.0
0.0		 148.1
0.1		 147.6
0.4		 126.6
21.4		 147.9
0.1		 148.4
0.4		 173.2
25.2		 153.3
5.3		 174.6
26.6		 153.2
5.2		 147.6
0.4
[Picture] 2 155.6 158.8
3.2		 144.0
11.6		 155.6
0.0		 137.4
18.2		 158.7
3.1		 156.9
1.3		 No Calculations possible! 155.6
0.0
3 93.6 89.7
3.9		 123.7
30.1		 93.6
0.0		 94.4
0.8		 89.5
4.1		 95.2
1.6		 93.6
0.0
4 143.9 144.9
1.0		 129.9
14.0		 143.9
0.0		 137.4
6.5		 144.6
0.7		 144.8
0.9		 143.9
0.0
5 125.0 125.4
0.4		 125.8
0.8		 125.0
0.0		 130.1
5.1		 125.2
0.2		 126.0
1.0		 125.0
0.0
6 147.8 148.8
1.0		 152.0
4.2		 147.8
0.0		 127.4
20.4		 148.7
0.9		 150.1
2.3		 147.8
0.0
[Picture] 2 150.2 151.5
1.3		 149.8
0.4		 150.2
0.0		 130.1
20.1		 151.4
1.2		 153.3
3.1		 170.5
20.3		 150.8
0.6		 173.0
22.8		 152.0
1.8		 151.1
0.9
3 126.7 125.9
0.8		 126.6
0.1		 126.6
0.1		 130.6
3.9		 125.7
1.0		 132.2
5.5		 127.9
1.2		 107.4
19.3		 134.1
7.4		 113.0
13.7		 127.2
0.5
4 136.9 137.6
0.7		 137.2
0.3		 137.0
0.1		 130.1
6.8		 137.3
0.4		 135.2
1.7		 128.6
8.3		 107.6
29.3		 134.7
2.2		 112.7
24.2		 145.6
8.7
5 123.7 123.7
0.0		 123.6
0.1		 123.3
0.4		 128.4
4.7		 123.5
0.2		 123.5
0.2		 127.9
4.2		 104.9
18.8		 134.8
11.1		 111.2
12.5		 123.3
0.4
6 153.2 155.1
1.9		 152.8
0.4		 152.2
1.0		 133.7
19.5		 155.0
1.8		 149.8
3.4		 174.3
21.1		 154.8
1.6		 177.1
23.9		 156.3
3.1		 151.3
1.9
[Picture] 2 150.9 151.3
0.4		 151.2
0.3		 151.0
0.1		 129.9
21.0		 151.2
0.3		 149.8
1.1		 176.0
25.1		 157.1
6.2		 176.2
25.3		 155.7
4.8		 151.5
0.6
3 124.2 124.2
0.0		 124.0
0.2		 125.0
0.8		 128.9
4.7		 124.0
0.2		 123.6
0.6		 124.7
0.5		 102.2
22.2		 133.3
9.1		 110.7
13.5		 122.4
1.8
4 144.0 141.9
2.1		 141.0
3.0		 131.8
12.2		 134.8
9.2		 142.0
2.0		 135.7
8.3		 168.5
24.2		 156.6
12.6		 152.8
8.8		 138.8
5.2		 154.4
10.4
5 124.2 124.2
0.0		 124.0
0.2		 126.0
0.8		 128.9
4.7		 124.0
0.2		 123.6
0.6		 124.7
0.5		 102.2
22.0		 133.3
9.1		 110.7
13.5		 122.4
1.8
6 150.9 151.3
0.4		 151.2
0.3		 151.0
0.1		 129.9
21.0		 151.2
0.3		 149.8
1.1		 176.0
25.1		 157.1
6.2		 176.2
25.3		 155.7
4.8		 151.5
0.6
averaged error 1.4 3.9 0.7 11.2 1.4 2.1 15.9 15.1 16.8 11.1 0.6
Compound Atom No. exp. Arosim 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

All values are in ppm relativ to TMS as internal standard! The red values are the absolute differences between experimental and calculated shifts.