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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 | -113.540966 |
| Energy at 298.15K | -113.540814 |
| HF Energy | -113.228291 |
| Nuclear repulsion energy | 25.833899 |
| 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' | 3560 | 3397 | 23.96 | |||
| 2 | A' | 1407 | 1342 | 71.75 | |||
| 3 | A' | 1169 | 1115 | 103.19 |
| A | B | C |
|---|---|---|
| 22.73136 | 1.38796 | 1.30809 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.060 | 0.794 | 0.000 |
| O2 | 0.060 | -0.489 | 0.000 |
| H3 | -0.846 | -0.850 | 0.000 |
| C1 | O2 | H3 | |
|---|---|---|---|
| C1 | 1.2827 | 1.8771 | O2 | 1.2827 | 0.9753 | H3 | 1.8771 | 0.9753 |