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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -113.474952 |
| Energy at 298.15K | -113.474799 |
| HF Energy | -113.190897 |
| Nuclear repulsion energy | 25.624020 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3383 | 3195 | 15.42 | |||
| 2 | A' | 1409 | 1331 | 68.90 | |||
| 3 | A' | 1185 | 1119 | 112.70 |
| A | B | C |
|---|---|---|
| 22.61367 | 1.36612 | 1.28829 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.061 | 0.800 | 0.000 |
| O2 | 0.061 | -0.490 | 0.000 |
| H3 | -0.849 | -0.879 | 0.000 |
| C1 | O2 | H3 | |
|---|---|---|---|
| C1 | 1.2904 | 1.9102 | O2 | 1.2904 | 0.9898 | H3 | 1.9102 | 0.9898 |