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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 | -188.806046 |
| Energy at 298.15K | -188.813372 |
| HF Energy | -188.092609 |
| Nuclear repulsion energy | 118.720861 |
| 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 | 3002 | ||||
| 2 | Ag | 3018 | 2905 | ||||
| 3 | Ag | 1604 | 1544 | ||||
| 4 | Ag | 1455 | 1401 | ||||
| 5 | Ag | 1392 | 1340 | ||||
| 6 | Ag | 1202 | 1157 | ||||
| 7 | Ag | 924 | 889 | ||||
| 8 | Ag | 590 | 568 | ||||
| 9 | Au | 3111 | 2995 | ||||
| 10 | Au | 1457 | 1403 | ||||
| 11 | Au | 1122 | 1080 | ||||
| 12 | Au | 282 | 271 | ||||
| 13 | Au | 142 | 137 | ||||
| 14 | Bg | 3112 | 2995 | ||||
| 15 | Bg | 1457 | 1402 | ||||
| 16 | Bg | 1028 | 990 | ||||
| 17 | Bg | 195 | 187 | ||||
| 18 | Bu | 3119 | 3002 | ||||
| 19 | Bu | 3017 | 2904 | ||||
| 20 | Bu | 1462 | 1407 | ||||
| 21 | Bu | 1393 | 1341 | ||||
| 22 | Bu | 1122 | 1080 | ||||
| 23 | Bu | 1025 | 986 | ||||
| 24 | Bu | 352 | 339 |
| A | B | C |
|---|---|---|
| 1.34912 | 0.14598 | 0.13870 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.381 | 0.501 | 0.000 |
| N2 | -0.381 | -0.501 | 0.000 |
| C3 | -0.381 | 1.771 | 0.000 |
| C4 | 0.381 | -1.771 | 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 | 1.2591 | 1.4805 | 2.2727 | 2.1492 | 2.3609 | 2.0989 | 2.0989 | 2.9990 | 2.9990 | N2 | 1.2591 | 2.2727 | 1.4805 | 2.3609 | 2.1492 | 2.9990 | 2.9990 | 2.0989 | 2.0989 | C3 | 1.4805 | 2.2727 | 3.6234 | 1.1049 | 3.8398 | 1.1045 | 1.1045 | 4.2368 | 4.2368 | C4 | 2.2727 | 1.4805 | 3.6234 | 3.8398 | 1.1049 | 4.2368 | 4.2368 | 1.1045 | 1.1045 | H5 | 2.1492 | 2.3609 | 1.1049 | 3.8398 | 4.3360 | 1.8196 | 1.8196 | 4.3239 | 4.3239 | H6 | 2.3609 | 2.1492 | 3.8398 | 1.1049 | 4.3360 | 4.3239 | 4.3239 | 1.8196 | 1.8196 | H7 | 2.0989 | 2.9990 | 1.1045 | 4.2368 | 1.8196 | 4.3239 | 1.7861 | 4.6928 | 5.0212 | H8 | 2.0989 | 2.9990 | 1.1045 | 4.2368 | 1.8196 | 4.3239 | 1.7861 | 5.0212 | 4.6928 | H9 | 2.9990 | 2.0989 | 4.2368 | 1.1045 | 4.3239 | 1.8196 | 4.6928 | 5.0212 | 1.7861 | H10 | 2.9990 | 2.0989 | 4.2368 | 1.1045 | 4.3239 | 1.8196 | 5.0212 | 4.6928 | 1.7861 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 111.856 | N1 | C3 | H5 | 111.638 | |
| N1 | C3 | H7 | 107.680 | N1 | C3 | H8 | 107.680 | |
| N2 | N1 | C3 | 111.856 | N2 | C4 | H6 | 111.638 | |
| N2 | C4 | H9 | 107.680 | N2 | C4 | H10 | 107.680 | |
| H5 | C3 | H7 | 110.886 | H5 | C3 | H8 | 110.886 | |
| H6 | C4 | H9 | 110.886 | H6 | C4 | H10 | 110.886 | |
| H7 | C3 | H8 | 107.909 | H9 | C4 | H10 | 107.909 |