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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 | -76.274451 |
| Energy at 298.15K | -76.273324 |
| HF Energy | -76.126988 |
| Nuclear repulsion energy | 20.223437 |
| 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 | 3502 | 3360 | 43.60 | |||
| 2 | Σ | 2178 | 2090 | 3.07 | |||
| 3 | Π | 762 | 731 | 30.79 | |||
| 3 | Π | 762 | 731 | 30.79 |
| B |
|---|
| 1.48416 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.472 |
| C2 | 0.000 | 0.000 | 0.729 |
| H3 | 0.000 | 0.000 | -1.542 |
| C1 | C2 | H3 | |
|---|---|---|---|
| C1 | 1.2013 | 1.0698 | C2 | 1.2013 | 2.2712 | H3 | 1.0698 | 2.2712 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C2 | C1 | H3 | 180.000 |