| |
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 | -76.383485 |
| Energy at 298.15K | -76.382269 |
| HF Energy | -76.166128 |
| Nuclear repulsion energy | 20.299930 |
| 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 | 3521 | 3258 | 46.52 | |||
| 2 | Σ | 2189 | 2026 | 4.96 | |||
| 3 | Π | 660 | 611 | 21.67 | |||
| 3 | Π | 660 | 611 | 21.67 |
| B |
|---|
| 1.49526 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.471 |
| C2 | 0.000 | 0.000 | 0.727 |
| H3 | 0.000 | 0.000 | -1.535 |
| C1 | C2 | H3 | |
|---|---|---|---|
| C1 | 1.1972 | 1.0642 | C2 | 1.1972 | 2.2614 | H3 | 1.0642 | 2.2614 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C2 | C1 | H3 | 180.000 |