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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 | C2V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -25.771776 |
| Energy at 298.15K | -25.771636 |
| HF Energy | -25.771776 |
| Nuclear repulsion energy | 4.663346 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 2578 | 2444 | 6.99 | |||
| 2 | A1 | 1002 | 950 | 12.87 | |||
| 3 | B2 | 2737 | 2594 | 100.89 |
| A | B | C |
|---|---|---|
| 36.32807 | 7.19586 | 6.00616 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | 0.000 | 0.000 | 0.151 |
| H2 | 0.000 | 1.076 | -0.377 |
| H3 | 0.000 | -1.076 | -0.377 |
| B1 | H2 | H3 | |
|---|---|---|---|
| B1 | 1.1984 | 1.1984 | H2 | 1.1984 | 2.1524 | H3 | 1.1984 | 2.1524 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | B1 | H3 | 127.787 |