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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 | -374.965306 |
| Energy at 298.15K | -374.969323 |
| HF Energy | -374.235723 |
| Nuclear repulsion energy | 228.056332 |
| 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 | 3388 | 3316 | ||||
| 2 | Ag | 1681 | 1645 | ||||
| 3 | Ag | 1363 | 1334 | ||||
| 4 | Ag | 1174 | 1149 | ||||
| 5 | Ag | 733 | 718 | ||||
| 6 | Ag | 550 | 538 | ||||
| 7 | Ag | 398 | 390 | ||||
| 8 | Au | 701 | 686 | ||||
| 9 | Au | 449 | 440 | ||||
| 10 | Au | 161 | 157 | ||||
| 11 | Bg | 782 | 766 | ||||
| 12 | Bg | 698 | 683 | ||||
| 13 | Bu | 3389 | 3317 | ||||
| 14 | Bu | 1722 | 1686 | ||||
| 15 | Bu | 1285 | 1258 | ||||
| 16 | Bu | 1138 | 1114 | ||||
| 17 | Bu | 640 | 626 | ||||
| 18 | Bu | 253 | 248 |
| A | B | C |
|---|---|---|
| 0.17992 | 0.12450 | 0.07358 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.060 | 0.775 | 0.000 |
| C2 | 0.060 | -0.775 | 0.000 |
| O3 | 1.165 | 1.388 | 0.000 |
| O4 | -1.165 | -1.388 | 0.000 |
| O5 | -1.165 | 1.350 | 0.000 |
| O6 | 1.165 | -1.350 | 0.000 |
| H7 | 1.859 | 0.663 | 0.000 |
| H8 | -1.859 | -0.663 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5554 | 1.3692 | 2.4292 | 1.2457 | 2.4530 | 1.9224 | 2.3038 | C2 | 1.5554 | 2.4292 | 1.3692 | 2.4530 | 1.2457 | 2.3038 | 1.9224 | O3 | 1.3692 | 2.4292 | 3.6238 | 2.3302 | 2.7377 | 1.0039 | 3.6539 | O4 | 2.4292 | 1.3692 | 3.6238 | 2.7377 | 2.3302 | 3.6539 | 1.0039 | O5 | 1.2457 | 2.4530 | 2.3302 | 2.7377 | 3.5663 | 3.1015 | 2.1292 | O6 | 2.4530 | 1.2457 | 2.7377 | 2.3302 | 3.5663 | 2.1292 | 3.1015 | H7 | 1.9224 | 2.3038 | 1.0039 | 3.6539 | 3.1015 | 2.1292 | 3.9480 | H8 | 2.3038 | 1.9224 | 3.6539 | 1.0039 | 2.1292 | 3.1015 | 3.9480 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 112.165 | C1 | C2 | O6 | 121.868 | |
| C1 | O3 | H7 | 107.203 | C2 | C1 | O3 | 112.165 | |
| C2 | C1 | O5 | 121.868 | C2 | O4 | H8 | 107.203 | |
| O3 | C1 | O5 | 125.968 | O4 | C2 | O6 | 125.968 |