| Mol. No. |
Molecular Formula |
Stretch |
Bend |
Stretch-Bend |
Torsion |
Non-VDW |
1,4 VDW |
Dipole-Dipole |
Total |
| 1 |
C11H10N2S |
0.4679 |
1.6023 |
0.0769 |
-7.4080 |
-0.0836 |
7.9171 |
0.0874 |
2.6600 |
| 2 |
C11H10N2S |
0.4536 |
1.5826 |
0.0769 |
-7.4070 |
-0.0756 |
7.8998 |
0.0086 |
2.5387 |
| 3 |
C11H10N2S |
0.4553 |
1.5485 |
0.0907 |
-7.4054 |
-0.1845 |
8.3476 |
0.0923 |
2.9446 |
| 4 |
C12H12N2OS |
0.6655 |
3.9386 |
0.1199 |
-7.4004 |
0.2273 |
10.4265 |
0.0390 |
8.0164 |
| 5 |
C11H10N2OS |
0.7059 |
3.2110 |
0.1281 |
-6.6843 |
0.6514 |
9.7856 |
1.9027 |
9.7003 |
| 6 |
C12H12N2OS |
0.5808 |
3.0756 |
0.1265 |
-3.4796 |
-1.7792 |
10.2514 |
1.7439 |
10.5194 |
| 7 |
C17H14N2S |
0.8220 |
2.8003 |
0.1184 |
-17.7450 |
0.7909 |
11.9247 |
-0.1452 |
-1.4338 |
| 8 |
C17H14N2OS |
0.8259 |
3.3234 |
0.0963 |
-17.7251 |
0.1851 |
10.6847 |
-0.2133 |
-2.8230 |
| 9 |
C18H16N2OS |
1.0288 |
5.1841 |
0.1695 |
-17.7237 |
0.9901 |
14.4348 |
-0.2061 |
3.8775 |
| 10 |
C17H13N3O |
0.6951 |
3.2768 |
0.0924 |
-6.2121 |
-0.5849 |
11.5551 |
1.9317 |
10.9540 |
| 11 |
C18H15N3O |
0.8500 |
5.5708 |
0.1259 |
-14.8991 |
0.5644 |
10.4201 |
-3.4335 |
-0.8014 |
| 12 |
C17H13N3O2 |
1.1430 |
4.5557 |
-0.0015 |
-10.6674 |
-0.5448 |
13.1351 |
6.3619 |
13.9820 |
| 13 |
C13H13N3 |
0.3561 |
3.6110 |
0.0366 |
-6.2069 |
-1.9629 |
8.6348 |
-1.0560 |
3.4126 |
| 14 |
C16H13N3O2 |
0.8275 |
4.1667 |
0.0415 |
-15.3315 |
0.2379 |
9.0554 |
-0.8409 |
-1.8433 |
| 15 |
C17H14N2O |
0.8746 |
2.5200 |
0.1457 |
-15.7578 |
0.6271 |
12.8771 |
1.3795 |
2.6663 |
| 16 |
C11H11N3O |
0.4925 |
2.0161 |
0.1034 |
-8.2174 |
-0.4160 |
8.1259 |
1.397 |
3.1441 |
| 17 |
C17H14N2O2 |
0.8671 |
3.0113 |
0.1263 |
-15.8018 |
0.1279 |
11.6509 |
1.2829 |
1.2647 |
| 18 |
C17H13ClN2O |
0.8947 |
2.6113 |
0.1503 |
-15.7608 |
0.4547 |
13.2090 |
1.3420 |
2.9011 |
| 19 |
C18H13ClN2O |
0.7648 |
2.3293 |
0.1179 |
-9.0944 |
-0.8120 |
12.7959 |
2.5368 |
8.6384 |
| 20 |
C5H7N3S |
0.1498 |
1.6923 |
0.0102 |
1.2819 |
-1.0072 |
3.5666 |
-0.8438 |
4.8497 |
|
