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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 | -153.369405 |
| Energy at 298.15K | -153.374120 |
| Nuclear repulsion energy | 75.041490 |
| 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 | 3141 | 3141 | 8.46 | |||
| 2 | A1 | 1566 | 1566 | 3.75 | |||
| 3 | A1 | 1326 | 1326 | 11.81 | |||
| 4 | A1 | 1183 | 1183 | 0.60 | |||
| 5 | A1 | 924 | 924 | 57.56 | |||
| 6 | A2 | 3223 | 3223 | 0.00 | |||
| 7 | A2 | 1181 | 1181 | 0.00 | |||
| 8 | A2 | 1054 | 1054 | 0.00 | |||
| 9 | B1 | 3238 | 3238 | 51.37 | |||
| 10 | B1 | 1184 | 1184 | 5.23 | |||
| 11 | B1 | 825 | 825 | 0.01 | |||
| 12 | B2 | 3130 | 3130 | 32.25 | |||
| 13 | B2 | 1513 | 1513 | 0.38 | |||
| 14 | B2 | 1163 | 1163 | 0.69 | |||
| 15 | B2 | 895 | 895 | 7.25 |
| A | B | C |
|---|---|---|
| 0.85899 | 0.72927 | 0.47098 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.851 |
| C2 | 0.000 | 0.738 | -0.369 |
| C3 | 0.000 | -0.738 | -0.369 |
| H4 | 0.928 | 1.277 | -0.596 |
| H5 | -0.928 | 1.277 | -0.596 |
| H6 | -0.928 | -1.277 | -0.596 |
| H7 | 0.928 | -1.277 | -0.596 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4256 | 1.4256 | 2.1414 | 2.1414 | 2.1414 | 2.1414 | C2 | 1.4256 | 1.4758 | 1.0972 | 1.0972 | 2.2300 | 2.2300 | C3 | 1.4256 | 1.4758 | 2.2300 | 2.2300 | 1.0972 | 1.0972 | H4 | 2.1414 | 1.0972 | 2.2300 | 1.8566 | 3.1575 | 2.5539 | H5 | 2.1414 | 1.0972 | 2.2300 | 1.8566 | 2.5539 | 3.1575 | H6 | 2.1414 | 2.2300 | 1.0972 | 3.1575 | 2.5539 | 1.8566 | H7 | 2.1414 | 2.2300 | 1.0972 | 2.5539 | 3.1575 | 1.8566 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 58.827 | O1 | C2 | H4 | 115.552 | |
| O1 | C2 | H5 | 115.552 | O1 | C3 | C2 | 58.827 | |
| O1 | C3 | H6 | 115.552 | O1 | C3 | H7 | 115.552 | |
| C2 | O1 | C3 | 62.346 | C2 | C3 | H6 | 119.426 | |
| C2 | C3 | H7 | 119.426 | C3 | C2 | H4 | 119.426 | |
| C3 | C2 | H5 | 119.426 | H4 | C2 | H5 | 115.573 | |
| H6 | C3 | H7 | 115.573 |