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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 | -377.453860 |
| Energy at 298.15K | -377.457985 |
| HF Energy | -376.404094 |
| Nuclear repulsion energy | 232.993915 |
| 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 | 3668 | 3517 | ||||
| 2 | Ag | 1859 | 1783 | ||||
| 3 | Ag | 1495 | 1434 | ||||
| 4 | Ag | 1254 | 1203 | ||||
| 5 | Ag | 834 | 799 | ||||
| 6 | Ag | 569 | 545 | ||||
| 7 | Ag | 408 | 392 | ||||
| 8 | Au | 704 | 676 | ||||
| 9 | Au | 463 | 444 | ||||
| 10 | Au | 134 | 129 | ||||
| 11 | Bg | 825 | 791 | ||||
| 12 | Bg | 703 | 674 | ||||
| 13 | Bu | 3673 | 3522 | ||||
| 14 | Bu | 1867 | 1791 | ||||
| 15 | Bu | 1378 | 1321 | ||||
| 16 | Bu | 1218 | 1169 | ||||
| 17 | Bu | 668 | 641 | ||||
| 18 | Bu | 261 | 250 |
| A | B | C |
|---|---|---|
| 0.19070 | 0.12745 | 0.07639 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.053 | 0.770 | 0.000 |
| C2 | 0.053 | -0.770 | 0.000 |
| O3 | 1.133 | 1.378 | 0.000 |
| O4 | -1.133 | -1.378 | 0.000 |
| O5 | -1.133 | 1.325 | 0.000 |
| O6 | 1.133 | -1.325 | 0.000 |
| H7 | 1.787 | 0.649 | 0.000 |
| H8 | -1.787 | -0.649 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5439 | 1.3332 | 2.4043 | 1.2141 | 2.4079 | 1.8442 | 2.2403 | C2 | 1.5439 | 2.4043 | 1.3332 | 2.4079 | 1.2141 | 2.2403 | 1.8442 | O3 | 1.3332 | 2.4043 | 3.5683 | 2.2668 | 2.7034 | 0.9793 | 3.5547 | O4 | 2.4043 | 1.3332 | 3.5683 | 2.7034 | 2.2668 | 3.5547 | 0.9793 | O5 | 1.2141 | 2.4079 | 2.2668 | 2.7034 | 3.4872 | 2.9972 | 2.0797 | O6 | 2.4079 | 1.2141 | 2.7034 | 2.2668 | 3.4872 | 2.0797 | 2.9972 | H7 | 1.8442 | 2.2403 | 0.9793 | 3.5547 | 2.9972 | 2.0797 | 3.8022 | H8 | 2.2403 | 1.8442 | 3.5547 | 0.9793 | 2.0797 | 2.9972 | 3.8022 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 113.170 | C1 | C2 | O6 | 121.177 | |
| C1 | O3 | H7 | 104.746 | C2 | C1 | O3 | 113.170 | |
| C2 | C1 | O5 | 121.177 | C2 | O4 | H8 | 104.746 | |
| O3 | C1 | O5 | 125.653 | O4 | C2 | O6 | 125.653 |