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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 | -423.011037 |
| Energy at 298.15K | |
| HF Energy | -422.793244 |
| Nuclear repulsion energy | 31.807161 |
| 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 | 2931 | 2727 | 24.79 | |||
| 2 | Σ | 1246 | 1160 | 50.45 | |||
| 3 | Π | 697 | 648 | 1.87 | |||
| 3 | Π | 697 | 648 | 1.87 |
| B |
|---|
| 0.63852 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| B1 | 0.000 | 0.000 | -1.110 |
| H2 | 0.000 | 0.000 | -2.276 |
| S3 | 0.000 | 0.000 | 0.489 |
| B1 | H2 | S3 | |
|---|---|---|---|
| B1 | 1.1665 | 1.5989 | H2 | 1.1665 | 2.7654 | S3 | 1.5989 | 2.7654 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | B1 | S3 | 180.000 |