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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 | -113.551075 |
| Energy at 298.15K | -113.550923 |
| HF Energy | -113.208145 |
| Nuclear repulsion energy | 25.869963 |
| 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' | 3553 | 3359 | 23.02 | |||
| 2 | A' | 1424 | 1346 | 67.63 | |||
| 3 | A' | 1178 | 1113 | 106.86 |
| A | B | C |
|---|---|---|
| 23.00664 | 1.39118 | 1.31185 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.060 | 0.793 | 0.000 |
| O2 | 0.060 | -0.487 | 0.000 |
| H3 | -0.841 | -0.860 | 0.000 |
| C1 | O2 | H3 | |
|---|---|---|---|
| C1 | 1.2800 | 1.8828 | O2 | 1.2800 | 0.9755 | H3 | 1.8828 | 0.9755 |