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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 | -153.421374 |
| Energy at 298.15K | |
| HF Energy | -152.906106 |
| Nuclear repulsion energy | 75.261824 |
| 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 | 3135 | 3135 | 10.16 | |||
| 2 | A1 | 1576 | 1576 | 3.40 | |||
| 3 | A1 | 1327 | 1327 | 11.95 | |||
| 4 | A1 | 1190 | 1190 | 0.35 | |||
| 5 | A1 | 919 | 919 | 61.84 | |||
| 6 | A2 | 3212 | 3212 | ||||
| 7 | A2 | 1194 | 1194 | ||||
| 8 | A2 | 1068 | 1068 | ||||
| 9 | B1 | 3227 | 3227 | 55.21 | |||
| 10 | B1 | 1197 | 1197 | 5.95 | |||
| 11 | B1 | 832 | 832 | 0.01 | |||
| 12 | B2 | 3126 | 3126 | 35.67 | |||
| 13 | B2 | 1533 | 1533 | 0.28 | |||
| 14 | B2 | 1174 | 1174 | 1.80 | |||
| 15 | B2 | 882 | 882 | 8.16 |
| A | B | C |
|---|---|---|
| 0.86150 | 0.73553 | 0.47306 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.851 |
| C2 | 0.000 | 0.736 | -0.370 |
| C3 | 0.000 | -0.736 | -0.370 |
| H4 | 0.922 | 1.270 | -0.591 |
| H5 | -0.922 | 1.270 | -0.591 |
| H6 | -0.922 | -1.270 | -0.591 |
| H7 | 0.922 | -1.270 | -0.591 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4252 | 1.4252 | 2.1311 | 2.1311 | 2.1311 | 2.1311 | C2 | 1.4252 | 1.4714 | 1.0882 | 1.0882 | 2.2185 | 2.2185 | C3 | 1.4252 | 1.4714 | 2.2185 | 2.2185 | 1.0882 | 1.0882 | H4 | 2.1311 | 1.0882 | 2.2185 | 1.8436 | 3.1387 | 2.5402 | H5 | 2.1311 | 1.0882 | 2.2185 | 1.8436 | 2.5402 | 3.1387 | H6 | 2.1311 | 2.2185 | 1.0882 | 3.1387 | 2.5402 | 1.8436 | H7 | 2.1311 | 2.2185 | 1.0882 | 2.5402 | 3.1387 | 1.8436 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 58.921 | O1 | C2 | H4 | 115.311 | |
| O1 | C2 | H5 | 115.311 | O1 | C3 | C2 | 58.921 | |
| O1 | C3 | H6 | 115.311 | O1 | C3 | H7 | 115.311 | |
| C2 | O1 | C3 | 62.158 | C2 | C3 | H6 | 119.411 | |
| C2 | C3 | H7 | 119.411 | C3 | C2 | H4 | 119.411 | |
| C3 | C2 | H5 | 119.411 | H4 | C2 | H5 | 115.793 | |
| H6 | C3 | H7 | 115.793 |