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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 | -153.439416 |
| Energy at 298.15K | |
| HF Energy | -152.905401 |
| Nuclear repulsion energy | 74.995983 |
| 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 | 3113 | 3003 | ||||
| 2 | A1 | 1558 | 1503 | ||||
| 3 | A1 | 1305 | 1259 | ||||
| 4 | A1 | 1171 | 1130 | ||||
| 5 | A1 | 900 | 868 | ||||
| 6 | A2 | 3192 | 3079 | ||||
| 7 | A2 | 1183 | 1141 | ||||
| 8 | A2 | 1055 | 1018 | ||||
| 9 | B1 | 3206 | 3093 | ||||
| 10 | B1 | 1182 | 1140 | ||||
| 11 | B1 | 823 | 794 | ||||
| 12 | B2 | 3105 | 2995 | ||||
| 13 | B2 | 1520 | 1466 | ||||
| 14 | B2 | 1155 | 1114 | ||||
| 15 | B2 | 853 | 822 |
| A | B | C |
|---|---|---|
| 0.85292 | 0.73228 | 0.46949 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.855 |
| C2 | 0.000 | 0.738 | -0.372 |
| C3 | 0.000 | -0.738 | -0.372 |
| H4 | 0.924 | 1.272 | -0.594 |
| H5 | -0.924 | 1.272 | -0.594 |
| H6 | -0.924 | -1.272 | -0.594 |
| H7 | 0.924 | -1.272 | -0.594 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4322 | 1.4322 | 2.1382 | 2.1382 | 2.1382 | 2.1382 | C2 | 1.4322 | 1.4753 | 1.0899 | 1.0899 | 2.2229 | 2.2229 | C3 | 1.4322 | 1.4753 | 2.2229 | 2.2229 | 1.0899 | 1.0899 | H4 | 2.1382 | 1.0899 | 2.2229 | 1.8474 | 3.1441 | 2.5441 | H5 | 2.1382 | 1.0899 | 2.2229 | 1.8474 | 2.5441 | 3.1441 | H6 | 2.1382 | 2.2229 | 1.0899 | 3.1441 | 2.5441 | 1.8474 | H7 | 2.1382 | 2.2229 | 1.0899 | 2.5441 | 3.1441 | 1.8474 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.000 | O1 | C2 | H4 | 115.269 | |
| O1 | C2 | H5 | 115.269 | O1 | C3 | C2 | 59.000 | |
| O1 | C3 | H6 | 115.269 | O1 | C3 | H7 | 115.269 | |
| C2 | O1 | C3 | 61.999 | C2 | C3 | H6 | 119.363 | |
| C2 | C3 | H7 | 119.363 | C3 | C2 | H4 | 119.363 | |
| C3 | C2 | H5 | 119.363 | H4 | C2 | H5 | 115.875 | |
| H6 | C3 | H7 | 115.875 |