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 | -422.873144 |
Energy at 298.15K | |
HF Energy | -422.749733 |
Nuclear repulsion energy | 30.983063 |
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 | 2823 | 2709 | 23.12 | |||
2 | Σ | 1144 | 1098 | 39.30 | |||
3 | Π | 552 | 530 | 0.30 | |||
3 | Π | 552 | 530 | 0.30 |
B |
---|
0.60567 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.142 |
H2 | 0.000 | 0.000 | -2.324 |
S3 | 0.000 | 0.000 | 0.502 |
B1 | H2 | S3 | |
---|---|---|---|
B1 | 1.1818 | 1.6442 | H2 | 1.1818 | 2.8260 | S3 | 1.6442 | 2.8260 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | S3 | 180.000 |