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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 | -153.353303 |
| Energy at 298.15K | |
| HF Energy | -152.864829 |
| Nuclear repulsion energy | 74.849663 |
| 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 | 3124 | 3124 | ||||
| 2 | A1 | 1580 | 1580 | ||||
| 3 | A1 | 1312 | 1312 | ||||
| 4 | A1 | 1177 | 1177 | ||||
| 5 | A1 | 907 | 907 | ||||
| 6 | A2 | 3198 | 3198 | ||||
| 7 | A2 | 1198 | 1198 | ||||
| 8 | A2 | 1054 | 1054 | ||||
| 9 | B1 | 3212 | 3212 | ||||
| 10 | B1 | 1177 | 1177 | ||||
| 11 | B1 | 830 | 830 | ||||
| 12 | B2 | 3115 | 3115 | ||||
| 13 | B2 | 1540 | 1540 | ||||
| 14 | B2 | 1156 | 1156 | ||||
| 15 | B2 | 857 | 857 |
| A | B | C |
|---|---|---|
| 0.84411 | 0.73440 | 0.46742 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.861 |
| C2 | 0.000 | 0.735 | -0.375 |
| C3 | 0.000 | -0.735 | -0.375 |
| H4 | 0.922 | 1.275 | -0.596 |
| H5 | -0.922 | 1.275 | -0.596 |
| H6 | -0.922 | -1.275 | -0.596 |
| H7 | 0.922 | -1.275 | -0.596 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4382 | 1.4382 | 2.1450 | 2.1450 | 2.1450 | 2.1450 | C2 | 1.4382 | 1.4701 | 1.0916 | 1.0916 | 2.2230 | 2.2230 | C3 | 1.4382 | 1.4701 | 2.2230 | 2.2230 | 1.0916 | 1.0916 | H4 | 2.1450 | 1.0916 | 2.2230 | 1.8448 | 3.1480 | 2.5508 | H5 | 2.1450 | 1.0916 | 2.2230 | 1.8448 | 2.5508 | 3.1480 | H6 | 2.1450 | 2.2230 | 1.0916 | 3.1480 | 2.5508 | 1.8448 | H7 | 2.1450 | 2.2230 | 1.0916 | 2.5508 | 3.1480 | 1.8448 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.263 | O1 | C2 | H4 | 115.283 | |
| O1 | C2 | H5 | 115.283 | O1 | C3 | C2 | 59.263 | |
| O1 | C3 | H6 | 115.283 | O1 | C3 | H7 | 115.283 | |
| C2 | O1 | C3 | 61.474 | C2 | C3 | H6 | 119.668 | |
| C2 | C3 | H7 | 119.668 | C3 | C2 | H4 | 119.668 | |
| C3 | C2 | H5 | 119.668 | H4 | C2 | H5 | 115.337 | |
| H6 | C3 | H7 | 115.337 |