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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 | 2Σ |
| hartrees | |
|---|---|
| Energy at 0K | -76.406560 |
| Energy at 298.15K | -76.404295 |
| HF Energy | -76.156920 |
| Nuclear repulsion energy | 19.729972 |
| 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 | 3455 | 3455 | ||||
| 2 | Σ | 1986 | 1986 | ||||
| 3 | Π | 139 | 139 | ||||
| 3 | Π | 139 | 139 |
| B |
|---|
| 1.41110 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.487 |
| C2 | 0.000 | 0.000 | 0.748 |
| H3 | 0.000 | 0.000 | -1.566 |
| C1 | C2 | H3 | |
|---|---|---|---|
| C1 | 1.2357 | 1.0788 | C2 | 1.2357 | 2.3145 | H3 | 1.0788 | 2.3145 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C2 | C1 | H3 | 180.000 |