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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -153.395438 |
| Energy at 298.15K | |
| HF Energy | -152.888468 |
| Nuclear repulsion energy | 74.733873 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3153 | 3153 | 12.90 | |||
| 2 | A1 | 1547 | 1547 | 2.51 | |||
| 3 | A1 | 1306 | 1306 | 12.61 | |||
| 4 | A1 | 1156 | 1156 | 0.07 | |||
| 5 | A1 | 906 | 906 | 70.01 | |||
| 6 | A2 | 3241 | 3241 | 0.00 | |||
| 7 | A2 | 1170 | 1170 | 0.00 | |||
| 8 | A2 | 1049 | 1049 | 0.00 | |||
| 9 | B1 | 3256 | 3256 | 34.68 | |||
| 10 | B1 | 1170 | 1170 | 5.54 | |||
| 11 | B1 | 812 | 812 | 0.18 | |||
| 12 | B2 | 3145 | 3145 | 29.36 | |||
| 13 | B2 | 1505 | 1505 | 0.01 | |||
| 14 | B2 | 1157 | 1157 | 0.09 | |||
| 15 | B2 | 862 | 862 | 7.60 |
| A | B | C |
|---|---|---|
| 0.84655 | 0.72743 | 0.46644 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.858 |
| C2 | 0.000 | 0.740 | -0.375 |
| C3 | 0.000 | -0.740 | -0.375 |
| H4 | 0.928 | 1.275 | -0.592 |
| H5 | -0.928 | 1.275 | -0.592 |
| H6 | -0.928 | -1.275 | -0.592 |
| H7 | 0.928 | -1.275 | -0.592 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4382 | 1.4382 | 2.1424 | 2.1424 | 2.1424 | 2.1424 | C2 | 1.4382 | 1.4801 | 1.0931 | 1.0931 | 2.2294 | 2.2294 | C3 | 1.4382 | 1.4801 | 2.2294 | 2.2294 | 1.0931 | 1.0931 | H4 | 2.1424 | 1.0931 | 2.2294 | 1.8564 | 3.1546 | 2.5505 | H5 | 2.1424 | 1.0931 | 2.2294 | 1.8564 | 2.5505 | 3.1546 | H6 | 2.1424 | 2.2294 | 1.0931 | 3.1546 | 2.5505 | 1.8564 | H7 | 2.1424 | 2.2294 | 1.0931 | 2.5505 | 3.1546 | 1.8564 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.029 | O1 | C2 | H4 | 114.957 | |
| O1 | C2 | H5 | 114.957 | O1 | C3 | C2 | 59.029 | |
| O1 | C3 | H6 | 114.957 | O1 | C3 | H7 | 114.957 | |
| C2 | O1 | C3 | 61.941 | C2 | C3 | H6 | 119.314 | |
| C2 | C3 | H7 | 119.314 | C3 | C2 | H4 | 119.314 | |
| C3 | C2 | H5 | 119.314 | H4 | C2 | H5 | 116.230 | |
| H6 | C3 | H7 | 116.230 |