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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 | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -100.566384 |
| Energy at 298.15K | -100.562898 |
| HF Energy | -100.166146 |
| Nuclear repulsion energy | 21.927617 |
| 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 | 3048 | 2872 | 35.08 | |||
| 2 | Σ | 2021 | 1904 | 125.53 | |||
| 3 | Π | 855 | 805 | 31.89 | |||
| 3 | Π | 855 | 805 | 31.89 |
| B |
|---|
| 1.28342 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 0.000 | 0.000 | -1.783 |
| B2 | 0.000 | 0.000 | -0.612 |
| O3 | 0.000 | 0.000 | 0.605 |
| H1 | B2 | O3 | |
|---|---|---|---|
| H1 | 1.1708 | 2.3879 | B2 | 1.1708 | 1.2170 | O3 | 2.3879 | 1.2170 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | B1 | O3 | 180.000 |
Electronic state