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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 | -100.621450 |
| Energy at 298.15K | -100.621649 |
| HF Energy | -100.529147 |
| Nuclear repulsion energy | 21.541552 |
| 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 | 2951 | 2951 | 5.97 | |||
| 2 | Σ | 1847 | 1847 | 37.06 | |||
| 3 | Π | 776 | 776 | 12.50 | |||
| 3 | Π | 776 | 776 | 12.50 |
| B |
|---|
| 1.29727 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | 0.000 | 0.000 | -0.608 |
| H2 | 0.000 | 0.000 | -1.775 |
| O3 | 0.000 | 0.000 | 0.602 |
| B1 | H2 | O3 | |
|---|---|---|---|
| B1 | 1.1665 | 1.2101 | H2 | 1.1665 | 2.3766 | O3 | 1.2101 | 2.3766 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | B1 | O3 | 180.000 |