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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 | -677.521601 |
| Energy at 298.15K | -677.522076 |
| HF Energy | -677.293482 |
| Nuclear repulsion energy | 5.213532 |
| 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 | 1297 | 1251 |
| B |
|---|
| 4.16080 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ca1 | 0.000 | 0.000 | 0.097 |
| H2 | 0.000 | 0.000 | -1.933 |
| Ca1 | H2 | |
|---|---|---|
| Ca1 | 2.0301 | H2 | 2.0301 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | 20 | 0.000 | 0.000 | 0.097 | |
| 2 | 1 | 0.000 | 0.000 | -1.933 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 20.045 |
|---|---|
| (<r2>)1/2 | 4.477 |