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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 | -100.513759 |
| Energy at 298.15K | -100.513981 |
| HF Energy | -100.204574 |
| Nuclear repulsion energy | 21.769811 |
| 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 | 2949 | 2732 | 14.29 | |||
| 2 | Σ | 1924 | 1782 | 76.10 | |||
| 3 | Π | 801 | 742 | 16.88 | |||
| 3 | Π | 801 | 742 | 16.88 |
| B |
|---|
| 1.32436 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | 0.000 | 0.000 | -0.600 |
| H2 | 0.000 | 0.000 | -1.765 |
| O3 | 0.000 | 0.000 | 0.596 |
| B1 | H2 | O3 | |
|---|---|---|---|
| B1 | 1.1647 | 1.1956 | H2 | 1.1647 | 2.3603 | O3 | 1.1956 | 2.3603 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | B1 | O3 | 180.000 |