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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 | -150.985022 |
| Energy at 298.15K | -150.983495 |
| HF Energy | -150.519325 |
| Nuclear repulsion energy | 45.836034 |
| 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 | 2087 | 1990 | 375.58 | |||
| 2 | Σ | 1078 | 1028 | 10.28 | |||
| 3 | Π | 429 | 409 | 43.81 | |||
| 3 | Π | 429 | 409 | 43.81 |
| B |
|---|
| 0.38343 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.424 |
| C2 | 0.000 | 0.000 | -0.052 |
| O3 | 0.000 | 0.000 | 1.107 |
| C1 | C2 | O3 | |
|---|---|---|---|
| C1 | 1.3718 | 2.5310 | C2 | 1.3718 | 1.1591 | O3 | 2.5310 | 1.1591 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 180.000 |