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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 | -153.515752 |
| Energy at 298.15K | |
| HF Energy | -152.926494 |
| Nuclear repulsion energy | 75.640354 |
| 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 | 3165 | 2990 | 10.71 | |||
| 2 | A1 | 1576 | 1489 | 2.38 | |||
| 3 | A1 | 1330 | 1257 | 14.65 | |||
| 4 | A1 | 1190 | 1125 | 0.12 | |||
| 5 | A1 | 932 | 880 | 63.89 | |||
| 6 | A2 | 3246 | 3066 | 0.00 | |||
| 7 | A2 | 1193 | 1127 | 0.00 | |||
| 8 | A2 | 1075 | 1015 | 0.00 | |||
| 9 | B1 | 3260 | 3080 | 36.32 | |||
| 10 | B1 | 1203 | 1137 | 5.03 | |||
| 11 | B1 | 830 | 784 | 0.04 | |||
| 12 | B2 | 3156 | 2982 | 30.03 | |||
| 13 | B2 | 1534 | 1449 | 0.00 | |||
| 14 | B2 | 1182 | 1117 | 0.86 | |||
| 15 | B2 | 905 | 855 | 7.75 |
| A | B | C |
|---|---|---|
| 0.86969 | 0.74315 | 0.47767 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.847 |
| C2 | 0.000 | 0.733 | -0.368 |
| C3 | 0.000 | -0.733 | -0.368 |
| H4 | 0.917 | 1.261 | -0.588 |
| H5 | -0.917 | 1.261 | -0.588 |
| H6 | -0.917 | -1.261 | -0.588 |
| H7 | 0.917 | -1.261 | -0.588 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4188 | 1.4188 | 2.1192 | 2.1192 | 2.1192 | 2.1192 | C2 | 1.4188 | 1.4653 | 1.0809 | 1.0809 | 2.2056 | 2.2056 | C3 | 1.4188 | 1.4653 | 2.2056 | 2.2056 | 1.0809 | 1.0809 | H4 | 2.1192 | 1.0809 | 2.2056 | 1.8335 | 3.1186 | 2.5227 | H5 | 2.1192 | 1.0809 | 2.2056 | 1.8335 | 2.5227 | 3.1186 | H6 | 2.1192 | 2.2056 | 1.0809 | 3.1186 | 2.5227 | 1.8335 | H7 | 2.1192 | 2.2056 | 1.0809 | 2.5227 | 3.1186 | 1.8335 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 58.911 | O1 | C2 | H4 | 115.275 | |
| O1 | C2 | H5 | 115.275 | O1 | C3 | C2 | 58.911 | |
| O1 | C3 | H6 | 115.275 | O1 | C3 | H7 | 115.275 | |
| C2 | O1 | C3 | 62.178 | C2 | C3 | H6 | 119.283 | |
| C2 | C3 | H7 | 119.283 | C3 | C2 | H4 | 119.283 | |
| C3 | C2 | H5 | 119.283 | H4 | C2 | H5 | 116.013 | |
| H6 | C3 | H7 | 116.013 |