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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 | -377.664986 |
| Energy at 298.15K | -377.669008 |
| HF Energy | -376.504469 |
| Nuclear repulsion energy | 233.731948 |
| 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 | 3691 | 3517 | 0.00 | |||
| 2 | Ag | 1817 | 1731 | 0.00 | |||
| 3 | Ag | 1454 | 1385 | 0.00 | |||
| 4 | Ag | 1225 | 1167 | 0.00 | |||
| 5 | Ag | 829 | 790 | 0.00 | |||
| 6 | Ag | 568 | 541 | 0.00 | |||
| 7 | Ag | 407 | 387 | 0.00 | |||
| 8 | Au | 678 | 646 | 207.27 | |||
| 9 | Au | 443 | 422 | 64.96 | |||
| 10 | Au | 112 | 107 | 4.74 | |||
| 11 | Bg | 804 | 766 | 0.00 | |||
| 12 | Bg | 660 | 629 | 0.00 | |||
| 13 | Bu | 3696 | 3521 | 284.38 | |||
| 14 | Bu | 1844 | 1756 | 397.37 | |||
| 15 | Bu | 1340 | 1277 | 772.53 | |||
| 16 | Bu | 1207 | 1150 | 14.53 | |||
| 17 | Bu | 675 | 643 | 22.94 | |||
| 18 | Bu | 258 | 246 | 53.92 |
| A | B | C |
|---|---|---|
| 0.19288 | 0.12762 | 0.07680 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.053 | 0.768 | 0.000 |
| C2 | 0.053 | -0.768 | 0.000 |
| O3 | 1.126 | 1.377 | 0.000 |
| O4 | -1.126 | -1.377 | 0.000 |
| O5 | -1.126 | 1.325 | 0.000 |
| O6 | 1.126 | -1.325 | 0.000 |
| H7 | 1.796 | 0.669 | 0.000 |
| H8 | -1.796 | -0.669 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5401 | 1.3265 | 2.3982 | 1.2086 | 2.4022 | 1.8518 | 2.2589 | C2 | 1.5401 | 2.3982 | 1.3265 | 2.4022 | 1.2086 | 2.2589 | 1.8518 | O3 | 1.3265 | 2.3982 | 3.5566 | 2.2520 | 2.7016 | 0.9752 | 3.5665 | O4 | 2.3982 | 1.3265 | 3.5566 | 2.7016 | 2.2520 | 3.5665 | 0.9752 | O5 | 1.2086 | 2.4022 | 2.2520 | 2.7016 | 3.4771 | 2.9947 | 2.1031 | O6 | 2.4022 | 1.2086 | 2.7016 | 2.2520 | 3.4771 | 2.1031 | 2.9947 | H7 | 1.8518 | 2.2589 | 0.9752 | 3.5665 | 2.9947 | 2.1031 | 3.8330 | H8 | 2.2589 | 1.8518 | 3.5665 | 0.9752 | 2.1031 | 2.9947 | 3.8330 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.356 | C1 | C2 | O6 | 121.372 | |
| C1 | O3 | H7 | 106.130 | C2 | C1 | O3 | 113.356 | |
| C2 | C1 | O5 | 121.372 | C2 | O4 | H8 | 106.130 | |
| O3 | C1 | O5 | 125.271 | O4 | C2 | O6 | 125.271 |