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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 | -25.776919 |
| Energy at 298.15K | -25.776773 |
| HF Energy | -25.740439 |
| Nuclear repulsion energy | 4.650001 |
| 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 | 2569 | 2480 | 25.01 | |||
| 2 | A1 | 969 | 935 | 18.48 | |||
| 3 | B2 | 2754 | 2658 | 142.10 |
| A | B | C |
|---|---|---|
| 38.35239 | 7.06393 | 5.96523 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | 0.000 | 0.000 | 0.145 |
| H2 | 0.000 | 1.088 | -0.363 |
| H3 | 0.000 | -1.088 | -0.363 |
| B1 | H2 | H3 | |
|---|---|---|---|
| B1 | 1.2008 | 1.2008 | H2 | 1.2008 | 2.1762 | H3 | 1.2008 | 2.1762 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | B1 | H3 | 129.953 |
Electronic state