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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 | 3Σ |
| hartrees | |
|---|---|
| Energy at 0K | -149.873369 |
| Energy at 298.15K | -149.871730 |
| HF Energy | -149.591232 |
| Nuclear repulsion energy | 44.789303 |
| 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 | 1825 | 1825 | ||||
| 2 | Σ | 1004 | 1004 | ||||
| 3 | Π | 382 | 382 | ||||
| 3 | Π | 382 | 382 |
| B |
|---|
| 0.36851 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.446 |
| C2 | 0.000 | 0.000 | -0.067 |
| O3 | 0.000 | 0.000 | 1.135 |
| C1 | C2 | O3 | |
|---|---|---|---|
| C1 | 1.3797 | 2.5809 | C2 | 1.3797 | 1.2012 | O3 | 2.5809 | 1.2012 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 180.000 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.077 | |||
| 2 | C | 0.419 | |||
| 3 | O | -0.496 |
| 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> | 34.548 |
|---|---|
| (<r2>)1/2 | 5.878 |