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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 | -76.443662 |
| Energy at 298.15K | -76.442581 |
| HF Energy | -76.180616 |
| Nuclear repulsion energy | 20.701250 |
| 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 | 3565 | 3381 | 58.95 | |||
| 2 | Σ | 2539 | 2408 | 10.61 | |||
| 3 | Π | 825 | 782 | 13.45 | |||
| 3 | Π | 825 | 782 | 13.45 |
| B |
|---|
| 1.55641 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.459 |
| C2 | 0.000 | 0.000 | 0.712 |
| H3 | 0.000 | 0.000 | -1.518 |
| C1 | C2 | H3 | |
|---|---|---|---|
| C1 | 1.1701 | 1.0598 | C2 | 1.1701 | 2.2299 | H3 | 1.0598 | 2.2299 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C2 | C1 | H3 | 180.000 |