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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H | 1Ag |
| hartrees | |
|---|---|
| Energy at 0K | -377.830937 |
| Energy at 298.15K | -377.835029 |
| HF Energy | -376.518163 |
| Nuclear repulsion energy | 233.321049 |
| 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 | 3645 | 3533 | ||||
| 2 | Ag | 1790 | 1735 | ||||
| 3 | Ag | 1455 | 1410 | ||||
| 4 | Ag | 1231 | 1194 | ||||
| 5 | Ag | 815 | 790 | ||||
| 6 | Ag | 561 | 544 | ||||
| 7 | Ag | 404 | 392 | ||||
| 8 | Au | 712 | 690 | ||||
| 9 | Au | 456 | 442 | ||||
| 10 | Au | 126 | 122 | ||||
| 11 | Bg | 822 | 797 | ||||
| 12 | Bg | 709 | 687 | ||||
| 13 | Bu | 3650 | 3538 | ||||
| 14 | Bu | 1813 | 1757 | ||||
| 15 | Bu | 1346 | 1305 | ||||
| 16 | Bu | 1198 | 1161 | ||||
| 17 | Bu | 661 | 641 | ||||
| 18 | Bu | 261 | 253 |
| A | B | C |
|---|---|---|
| 0.19110 | 0.12790 | 0.07662 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.055 | 0.768 | 0.000 |
| C2 | 0.055 | -0.768 | 0.000 |
| O3 | 1.131 | 1.371 | 0.000 |
| O4 | -1.131 | -1.371 | 0.000 |
| O5 | -1.131 | 1.328 | 0.000 |
| O6 | 1.131 | -1.328 | 0.000 |
| H7 | 1.787 | 0.648 | 0.000 |
| H8 | -1.787 | -0.648 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5398 | 1.3311 | 2.3949 | 1.2135 | 2.4087 | 1.8456 | 2.2371 | C2 | 1.5398 | 2.3949 | 1.3311 | 2.4087 | 1.2135 | 2.2371 | 1.8456 | O3 | 1.3311 | 2.3949 | 3.5559 | 2.2632 | 2.6997 | 0.9758 | 3.5489 | O4 | 2.3949 | 1.3311 | 3.5559 | 2.6997 | 2.2632 | 3.5489 | 0.9758 | O5 | 1.2135 | 2.4087 | 2.2632 | 2.6997 | 3.4896 | 2.9962 | 2.0824 | O6 | 2.4087 | 1.2135 | 2.6997 | 2.2632 | 3.4896 | 2.0824 | 2.9962 | H7 | 1.8456 | 2.2371 | 0.9758 | 3.5489 | 2.9962 | 2.0824 | 3.8013 | H8 | 2.2371 | 1.8456 | 3.5489 | 0.9758 | 2.0824 | 2.9962 | 3.8013 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 112.863 | C1 | C2 | O6 | 121.599 | |
| C1 | O3 | H7 | 105.220 | C2 | C1 | O3 | 112.863 | |
| C2 | C1 | O5 | 121.599 | C2 | O4 | H8 | 105.220 | |
| O3 | C1 | O5 | 125.538 | O4 | C2 | O6 | 125.538 |