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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 | 3B1 |
| hartrees | |
|---|---|
| Energy at 0K | -39.071231 |
| Energy at 298.15K | -39.071046 |
| HF Energy | -38.937774 |
| Nuclear repulsion energy | 6.170005 |
| 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 | 3172 | 2949 | 0.62 | |||
| 2 | A1 | 1123 | 1044 | 8.29 | |||
| 3 | B2 | 3396 | 3157 | 0.05 |
| A | B | C |
|---|---|---|
| 53.55106 | 8.57620 | 7.39232 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.107 |
| H2 | 0.000 | 0.988 | -0.320 |
| H3 | 0.000 | -0.988 | -0.320 |
| C1 | H2 | H3 | |
|---|---|---|---|
| C1 | 1.0759 | 1.0759 | H2 | 1.0759 | 1.9750 | H3 | 1.0759 | 1.9750 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | H3 | 133.224 |
Electronic state