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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 | -153.422615 |
| Energy at 298.15K | |
| HF Energy | -152.886338 |
| Nuclear repulsion energy | 74.093024 |
| 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 | 3111 | 3111 | ||||
| 2 | A1 | 1517 | 1517 | ||||
| 3 | A1 | 1273 | 1273 | ||||
| 4 | A1 | 1115 | 1115 | ||||
| 5 | A1 | 856 | 856 | ||||
| 6 | A2 | 3202 | 3202 | ||||
| 7 | A2 | 1154 | 1154 | ||||
| 8 | A2 | 1022 | 1022 | ||||
| 9 | B1 | 3217 | 3217 | ||||
| 10 | B1 | 1133 | 1133 | ||||
| 11 | B1 | 798 | 798 | ||||
| 12 | B2 | 3104 | 3104 | ||||
| 13 | B2 | 1482 | 1482 | ||||
| 14 | B2 | 1131 | 1131 | ||||
| 15 | B2 | 782 | 782 |
| A | B | C |
|---|---|---|
| 0.82036 | 0.72481 | 0.45803 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.874 |
| C2 | 0.000 | 0.741 | -0.384 |
| C3 | 0.000 | -0.741 | -0.384 |
| H4 | 0.932 | 1.279 | -0.595 |
| H5 | -0.932 | 1.279 | -0.595 |
| H6 | -0.932 | -1.279 | -0.595 |
| H7 | 0.932 | -1.279 | -0.595 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4596 | 1.4596 | 2.1587 | 2.1587 | 2.1587 | 2.1587 | C2 | 1.4596 | 1.4813 | 1.0965 | 1.0965 | 2.2339 | 2.2339 | C3 | 1.4596 | 1.4813 | 2.2339 | 2.2339 | 1.0965 | 1.0965 | H4 | 2.1587 | 1.0965 | 2.2339 | 1.8638 | 3.1644 | 2.5573 | H5 | 2.1587 | 1.0965 | 2.2339 | 1.8638 | 2.5573 | 3.1644 | H6 | 2.1587 | 2.2339 | 1.0965 | 3.1644 | 2.5573 | 1.8638 | H7 | 2.1587 | 2.2339 | 1.0965 | 2.5573 | 3.1644 | 1.8638 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.506 | O1 | C2 | H4 | 114.495 | |
| O1 | C2 | H5 | 114.495 | O1 | C3 | C2 | 59.506 | |
| O1 | C3 | H6 | 114.495 | O1 | C3 | H7 | 114.495 | |
| C2 | O1 | C3 | 60.989 | C2 | C3 | H6 | 119.381 | |
| C2 | C3 | H7 | 119.381 | C3 | C2 | H4 | 119.381 | |
| C3 | C2 | H5 | 119.381 | H4 | C2 | H5 | 116.403 | |
| H6 | C3 | H7 | 116.403 |