| |
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 | -113.493758 |
| Energy at 298.15K | -113.493610 |
| HF Energy | -113.208340 |
| Nuclear repulsion energy | 25.832154 |
| 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' | 3616 | 3428 | 41.02 | |||
| 2 | A' | 1453 | 1377 | 101.55 | |||
| 3 | A' | 1198 | 1136 | 103.14 |
| A | B | C |
|---|---|---|
| 22.39466 | 1.39062 | 1.30932 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.061 | 0.793 | 0.000 |
| O2 | 0.061 | -0.489 | 0.000 |
| H3 | -0.851 | -0.843 | 0.000 |
| C1 | O2 | H3 | |
|---|---|---|---|
| C1 | 1.2822 | 1.8730 | O2 | 1.2822 | 0.9784 | H3 | 1.8730 | 0.9784 |