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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 | C*V | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -379.229237 |
| Energy at 298.15K | -379.229555 |
| Nuclear repulsion energy | 35.412732 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 3363 | 3218 | 8.21 | |||
| 2 | Σ | 1123 | 1074 | 0.76 | |||
| 3 | Π | 594 | 569 | 100.97 | |||
| 3 | Π | 594 | 569 | 100.97 |
| B |
|---|
| 0.61394 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.051 |
| H2 | 0.000 | 0.000 | -2.130 |
| P3 | 0.000 | 0.000 | 0.562 |
| C1 | H2 | P3 | |
|---|---|---|---|
| C1 | 1.0793 | 1.6132 | H2 | 1.0793 | 2.6925 | P3 | 1.6132 | 2.6925 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | P3 | 180.000 |
Electronic state