| |
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 | -113.481996 |
| Energy at 298.15K | -113.481846 |
| HF Energy | -113.198033 |
| Nuclear repulsion energy | 25.728977 |
| 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' | 3638 | 3411 | 23.87 | |||
| 2 | A' | 1432 | 1343 | 100.69 | |||
| 3 | A' | 1187 | 1112 | 115.93 |
| A | B | C |
|---|---|---|
| 23.05007 | 1.37298 | 1.29579 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.060 | 0.798 | 0.000 |
| O2 | 0.060 | -0.490 | 0.000 |
| H3 | -0.841 | -0.867 | 0.000 |
| C1 | O2 | H3 | |
|---|---|---|---|
| C1 | 1.2884 | 1.8929 | O2 | 1.2884 | 0.9761 | H3 | 1.8929 | 0.9761 |