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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 | -153.515619 |
| Energy at 298.15K | |
| HF Energy | -152.926406 |
| Nuclear repulsion energy | 75.589161 |
| 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 | 3148 | 2939 | 11.35 | |||
| 2 | A1 | 1575 | 1471 | 2.50 | |||
| 3 | A1 | 1331 | 1242 | 13.81 | |||
| 4 | A1 | 1190 | 1111 | 0.18 | |||
| 5 | A1 | 929 | 867 | 64.45 | |||
| 6 | A2 | 3227 | 3013 | 0.00 | |||
| 7 | A2 | 1193 | 1114 | 0.00 | |||
| 8 | A2 | 1072 | 1001 | 0.00 | |||
| 9 | B1 | 3241 | 3026 | 37.46 | |||
| 10 | B1 | 1199 | 1119 | 4.80 | |||
| 11 | B1 | 829 | 774 | 0.04 | |||
| 12 | B2 | 3138 | 2930 | 31.46 | |||
| 13 | B2 | 1532 | 1431 | 0.00 | |||
| 14 | B2 | 1184 | 1106 | 0.86 | |||
| 15 | B2 | 900 | 840 | 8.33 |
| A | B | C |
|---|---|---|
| 0.86684 | 0.74365 | 0.47714 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.848 |
| C2 | 0.000 | 0.732 | -0.369 |
| C3 | 0.000 | -0.732 | -0.369 |
| H4 | 0.917 | 1.263 | -0.588 |
| H5 | -0.917 | 1.263 | -0.588 |
| H6 | -0.917 | -1.263 | -0.588 |
| H7 | 0.917 | -1.263 | -0.588 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4205 | 1.4205 | 2.1212 | 2.1212 | 2.1212 | 2.1212 | C2 | 1.4205 | 1.4635 | 1.0823 | 1.0823 | 2.2060 | 2.2060 | C3 | 1.4205 | 1.4635 | 2.2060 | 2.2060 | 1.0823 | 1.0823 | H4 | 2.1212 | 1.0823 | 2.2060 | 1.8348 | 3.1212 | 2.5250 | H5 | 2.1212 | 1.0823 | 2.2060 | 1.8348 | 2.5250 | 3.1212 | H6 | 2.1212 | 2.2060 | 1.0823 | 3.1212 | 2.5250 | 1.8348 | H7 | 2.1212 | 2.2060 | 1.0823 | 2.5250 | 3.1212 | 1.8348 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 58.995 | O1 | C2 | H4 | 115.226 | |
| O1 | C2 | H5 | 115.226 | O1 | C3 | C2 | 58.995 | |
| O1 | C3 | H6 | 115.226 | O1 | C3 | H7 | 115.226 | |
| C2 | O1 | C3 | 62.011 | C2 | C3 | H6 | 119.368 | |
| C2 | C3 | H7 | 119.368 | C3 | C2 | H4 | 119.368 | |
| C3 | C2 | H5 | 119.368 | H4 | C2 | H5 | 115.911 | |
| H6 | C3 | H7 | 115.911 |