| |
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 | -113.543363 |
| Energy at 298.15K | -113.543211 |
| HF Energy | -113.238104 |
| Nuclear repulsion energy | 25.918389 |
| 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' | 3597 | 3410 | 32.06 | |||
| 2 | A' | 1431 | 1357 | 121.65 | |||
| 3 | A' | 1165 | 1104 | 102.27 |
| A | B | C |
|---|---|---|
| 22.98924 | 1.39756 | 1.31747 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.060 | 0.791 | 0.000 |
| O2 | 0.060 | -0.486 | 0.000 |
| H3 | -0.842 | -0.858 | 0.000 |
| C1 | O2 | H3 | |
|---|---|---|---|
| C1 | 1.2771 | 1.8798 | O2 | 1.2771 | 0.9756 | H3 | 1.8798 | 0.9756 |