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 | -420.830478 |
Energy at 298.15K | |
HF Energy | -420.696902 |
Nuclear repulsion energy | 31.002305 |
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 | 2841 | 2753 | 14.60 | |||
2 | Σ | 1105 | 1071 | 20.58 | |||
3 | Π | 597 | 579 | 0.01 | |||
3 | Π | 597 | 579 | 0.01 |
B |
---|
0.60638 |
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 | -2.320 |
S3 | 0.000 | 0.000 | 0.502 |
B1 | H2 | S3 | |
---|---|---|---|
B1 | 1.1785 | 1.6436 | H2 | 1.1785 | 2.8221 | S3 | 1.6436 | 2.8221 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | S3 | 180.000 |
Electronic state