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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 | -76.406017 |
| Energy at 298.15K | -76.404450 |
| HF Energy | -76.166254 |
| Nuclear repulsion energy | 20.025969 |
| 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 | 3458 | 3310 | 45.45 | |||
| 2 | Σ | 2042 | 1955 | 4.81 | |||
| 3 | Π | 412 | 395 | 7.49 | |||
| 3 | Π | 412 | 395 | 7.49 |
| B |
|---|
| 1.45413 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.479 |
| C2 | 0.000 | 0.000 | 0.737 |
| H3 | 0.000 | 0.000 | -1.547 |
| C1 | C2 | H3 | |
|---|---|---|---|
| C1 | 1.2162 | 1.0681 | C2 | 1.2162 | 2.2844 | H3 | 1.0681 | 2.2844 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C2 | C1 | H3 | 180.000 |
Electronic state