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 | -423.055576 |
Energy at 298.15K | |
HF Energy | -422.821073 |
Nuclear repulsion energy | 31.622515 |
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 | 2843 | 2713 | 21.38 | |||
2 | Σ | 1189 | 1134 | 41.20 | |||
3 | Π | 701 | 669 | 0.08 | |||
3 | Π | 701 | 669 | 0.08 |
B |
---|
0.63113 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.116 |
H2 | 0.000 | 0.000 | -2.290 |
S3 | 0.000 | 0.000 | 0.492 |
B1 | H2 | S3 | |
---|---|---|---|
B1 | 1.1733 | 1.6082 | H2 | 1.1733 | 2.7815 | S3 | 1.6082 | 2.7815 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | S3 | 180.000 |