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 | -423.049954 |
Energy at 298.15K | |
HF Energy | -422.821217 |
Nuclear repulsion energy | 31.787174 |
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 | 2852 | 2724 | 23.73 | |||
2 | Σ | 1230 | 1175 | 51.62 | |||
3 | Π | 718 | 685 | 0.13 | |||
3 | Π | 718 | 685 | 0.13 |
B |
---|
0.63778 |
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 | -2.282 |
S3 | 0.000 | 0.000 | 0.489 |
B1 | H2 | S3 | |
---|---|---|---|
B1 | 1.1728 | 1.5989 | H2 | 1.1728 | 2.7717 | S3 | 1.5989 | 2.7717 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | S3 | 180.000 |