| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -188.806562 |
| Energy at 298.15K | -188.813887 |
| HF Energy | -188.092551 |
| Nuclear repulsion energy | 118.704002 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 3119 | 3049 | ||||
| 2 | Ag | 3017 | 2950 | ||||
| 3 | Ag | 1602 | 1566 | ||||
| 4 | Ag | 1455 | 1423 | ||||
| 5 | Ag | 1391 | 1360 | ||||
| 6 | Ag | 1201 | 1174 | ||||
| 7 | Ag | 923 | 903 | ||||
| 8 | Ag | 590 | 577 | ||||
| 9 | Au | 3111 | 3042 | ||||
| 10 | Au | 1457 | 1425 | ||||
| 11 | Au | 1121 | 1097 | ||||
| 12 | Au | 281 | 275 | ||||
| 13 | Au | 142 | 139 | ||||
| 14 | Bg | 3111 | 3042 | ||||
| 15 | Bg | 1457 | 1424 | ||||
| 16 | Bg | 1028 | 1005 | ||||
| 17 | Bg | 195 | 190 | ||||
| 18 | Bu | 3118 | 3049 | ||||
| 19 | Bu | 3016 | 2949 | ||||
| 20 | Bu | 1462 | 1429 | ||||
| 21 | Bu | 1393 | 1362 | ||||
| 22 | Bu | 1122 | 1097 | ||||
| 23 | Bu | 1023 | 1001 | ||||
| 24 | Bu | 352 | 344 |
| A | B | C |
|---|---|---|
| 1.34871 | 0.14594 | 0.13866 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.381 | 0.502 | 0.000 |
| N2 | -0.381 | -0.502 | 0.000 |
| C3 | -0.381 | 1.772 | 0.000 |
| C4 | 0.381 | -1.772 | 0.000 |
| H5 | -1.471 | 1.593 | 0.000 |
| H6 | 1.471 | -1.593 | 0.000 |
| H7 | -0.076 | 2.345 | 0.893 |
| H8 | -0.076 | 2.345 | -0.893 |
| H9 | 0.076 | -2.345 | 0.893 |
| H10 | 0.076 | -2.345 | -0.893 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.2593 | 1.4808 | 2.2731 | 2.1494 | 2.3611 | 2.0991 | 2.0991 | 2.9993 | 2.9993 | N2 | 1.2593 | 2.2731 | 1.4808 | 2.3611 | 2.1494 | 2.9993 | 2.9993 | 2.0991 | 2.0991 | C3 | 1.4808 | 2.2731 | 3.6240 | 1.1050 | 3.8402 | 1.1046 | 1.1046 | 4.2374 | 4.2374 | C4 | 2.2731 | 1.4808 | 3.6240 | 3.8402 | 1.1050 | 4.2374 | 4.2374 | 1.1046 | 1.1046 | H5 | 2.1494 | 2.3611 | 1.1050 | 3.8402 | 4.3363 | 1.8198 | 1.8198 | 4.3242 | 4.3242 | H6 | 2.3611 | 2.1494 | 3.8402 | 1.1050 | 4.3363 | 4.3242 | 4.3242 | 1.8198 | 1.8198 | H7 | 2.0991 | 2.9993 | 1.1046 | 4.2374 | 1.8198 | 4.3242 | 1.7863 | 4.6933 | 5.0218 | H8 | 2.0991 | 2.9993 | 1.1046 | 4.2374 | 1.8198 | 4.3242 | 1.7863 | 5.0218 | 4.6933 | H9 | 2.9993 | 2.0991 | 4.2374 | 1.1046 | 4.3242 | 1.8198 | 4.6933 | 5.0218 | 1.7863 | H10 | 2.9993 | 2.0991 | 4.2374 | 1.1046 | 4.3242 | 1.8198 | 5.0218 | 4.6933 | 1.7863 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.854 | N1 | C3 | H5 | 111.629 | |
| N1 | C3 | H7 | 107.675 | N1 | C3 | H8 | 107.675 | |
| N2 | N1 | C3 | 111.854 | N2 | C4 | H6 | 111.629 | |
| N2 | C4 | H9 | 107.675 | N2 | C4 | H10 | 107.675 | |
| H5 | C3 | H7 | 110.892 | H5 | C3 | H8 | 110.892 | |
| H6 | C4 | H9 | 110.892 | H6 | C4 | H10 | 110.892 | |
| H7 | C3 | H8 | 107.915 | H9 | C4 | H10 | 107.915 |