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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 | -376.837592 |
| Energy at 298.15K | -376.841478 |
| HF Energy | -376.161634 |
| Nuclear repulsion energy | 228.686986 |
| 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 | 3622 | 3475 | 0.00 | |||
| 2 | Ag | 1790 | 1718 | 0.00 | |||
| 3 | Ag | 1380 | 1324 | 0.00 | |||
| 4 | Ag | 1240 | 1189 | 0.00 | |||
| 5 | Ag | 804 | 772 | 0.00 | |||
| 6 | Ag | 554 | 532 | 0.00 | |||
| 7 | Ag | 417 | 400 | 0.00 | |||
| 8 | Au | 615 | 591 | 365.28 | |||
| 9 | Au | 428 | 411 | 86.20 | |||
| 10 | Au | 116 | 111 | 4.83 | |||
| 11 | Bg | 722 | 692 | 0.00 | |||
| 12 | Bg | 592 | 568 | 0.00 | |||
| 13 | Bu | 3622 | 3475 | 191.44 | |||
| 14 | Bu | 1803 | 1730 | 258.07 | |||
| 15 | Bu | 1286 | 1234 | 735.82 | |||
| 16 | Bu | 1184 | 1136 | 129.39 | |||
| 17 | Bu | 659 | 632 | 21.42 | |||
| 18 | Bu | 272 | 261 | 50.84 |
| A | B | C |
|---|---|---|
| 0.18553 | 0.12204 | 0.07362 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.051 | 0.769 | 0.000 |
| C2 | 0.051 | -0.769 | 0.000 |
| O3 | 1.146 | 1.422 | 0.000 |
| O4 | -1.146 | -1.422 | 0.000 |
| O5 | -1.146 | 1.339 | 0.000 |
| O6 | 1.146 | -1.339 | 0.000 |
| H7 | 1.906 | 0.800 | 0.000 |
| H8 | -1.906 | -0.800 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5407 | 1.3641 | 2.4492 | 1.2347 | 2.4244 | 1.9580 | 2.4292 | C2 | 1.5407 | 2.4492 | 1.3641 | 2.4244 | 1.2347 | 2.4292 | 1.9580 | O3 | 1.3641 | 2.4492 | 3.6531 | 2.2937 | 2.7616 | 0.9827 | 3.7755 | O4 | 2.4492 | 1.3641 | 3.6531 | 2.7616 | 2.2937 | 3.7755 | 0.9827 | O5 | 1.2347 | 2.4244 | 2.2937 | 2.7616 | 3.5256 | 3.0999 | 2.2701 | O6 | 2.4244 | 1.2347 | 2.7616 | 2.2937 | 3.5256 | 2.2701 | 3.0999 | H7 | 1.9580 | 2.4292 | 0.9827 | 3.7755 | 3.0999 | 2.2701 | 4.1347 | H8 | 2.4292 | 1.9580 | 3.7755 | 0.9827 | 2.2701 | 3.0999 | 4.1347 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O4 | 114.811 | C1 | C2 | O6 | 121.348 | |
| C1 | O3 | H7 | 112.061 | C2 | C1 | O3 | 114.811 | |
| C2 | C1 | O5 | 121.348 | C2 | O4 | H8 | 112.061 | |
| O3 | C1 | O5 | 123.841 | O4 | C2 | O6 | 123.841 |