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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 | C2v | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -116.281077 |
| Energy at 298.15K | -116.284300 |
| HF Energy | -115.833318 |
| Nuclear repulsion energy | 63.838156 |
| 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 | 3413 | 3179 | 0.18 | |||
| 2 | A1 | 3164 | 2948 | 57.56 | |||
| 3 | A1 | 1768 | 1647 | 19.06 | |||
| 4 | A1 | 1586 | 1478 | 3.29 | |||
| 5 | A1 | 1203 | 1120 | 0.03 | |||
| 6 | A1 | 961 | 895 | 4.51 | |||
| 7 | A2 | 1045 | 974 | 0.00 | |||
| 8 | A2 | 833 | 776 | 0.00 | |||
| 9 | B1 | 3238 | 3016 | 42.94 | |||
| 10 | B1 | 1146 | 1068 | 1.66 | |||
| 11 | B1 | 570 | 531 | 104.89 | |||
| 12 | B2 | 3366 | 3136 | 0.32 | |||
| 13 | B2 | 1124 | 1048 | 30.04 | |||
| 14 | B2 | 1081 | 1007 | 27.37 | |||
| 15 | B2 | 822 | 766 | 17.60 |
| A | B | C |
|---|---|---|
| 1.00515 | 0.73234 | 0.46236 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.862 |
| C2 | 0.000 | 0.649 | -0.500 |
| C3 | 0.000 | -0.649 | -0.500 |
| H4 | 0.000 | 1.576 | -1.038 |
| H5 | 0.000 | -1.576 | -1.038 |
| H6 | 0.909 | 0.000 | 1.454 |
| H7 | -0.909 | 0.000 | 1.454 |
| C1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5093 | 1.5093 | 2.4689 | 2.4689 | 1.0847 | 1.0847 | C2 | 1.5093 | 1.2976 | 1.0717 | 2.2886 | 2.2512 | 2.2512 | C3 | 1.5093 | 1.2976 | 2.2886 | 1.0717 | 2.2512 | 2.2512 | H4 | 2.4689 | 1.0717 | 2.2886 | 3.1514 | 3.0858 | 3.0858 | H5 | 2.4689 | 2.2886 | 1.0717 | 3.1514 | 3.0858 | 3.0858 | H6 | 1.0847 | 2.2512 | 2.2512 | 3.0858 | 3.0858 | 1.8177 | H7 | 1.0847 | 2.2512 | 2.2512 | 3.0858 | 3.0858 | 1.8177 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 64.542 | C1 | C2 | H4 | 145.585 | |
| C1 | C3 | C2 | 64.542 | C1 | C3 | H5 | 145.585 | |
| C2 | C1 | C3 | 50.915 | C2 | C1 | H6 | 119.524 | |
| C2 | C1 | H7 | 119.524 | C2 | C3 | H5 | 149.873 | |
| C3 | C1 | H6 | 119.524 | C3 | C1 | H7 | 119.524 | |
| C3 | C2 | H4 | 149.873 | H6 | C1 | H7 | 113.845 |