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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 | -150.833673 |
| Energy at 298.15K | -150.831976 |
| HF Energy | -150.448092 |
| Nuclear repulsion energy | 45.379305 |
| 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 | 2039 | 2039 | ||||
| 2 | Σ | 1086 | 1086 | ||||
| 3 | Π | 351 | 351 | ||||
| 3 | Π | 351 | 351 |
| B |
|---|
| 0.37724 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.432 |
| C2 | 0.000 | 0.000 | -0.060 |
| O3 | 0.000 | 0.000 | 1.119 |
| C1 | C2 | O3 | |
|---|---|---|---|
| C1 | 1.3725 | 2.5512 | C2 | 1.3725 | 1.1787 | O3 | 2.5512 | 1.1787 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 180.000 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | -0.063 | |||
| 2 | C | 0.478 | |||
| 3 | O | -0.416 |
| 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> | 33.727 |
|---|---|
| (<r2>)1/2 | 5.807 |