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 | -510.698933 |
Energy at 298.15K | -510.698794 |
HF Energy | -510.259057 |
Nuclear repulsion energy | 79.270024 |
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 | 2211 | 2211 | 932.13 | |||
2 | Σ | 911 | 911 | 18.79 | |||
3 | Π | 521 | 521 | 8.01 | |||
3 | Π | 521 | 521 | 8.01 |
B |
---|
0.20263 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.526 |
O2 | 0.000 | 0.000 | -1.684 |
S3 | 0.000 | 0.000 | 1.039 |
C1 | O2 | S3 | |
---|---|---|---|
C1 | 1.1579 | 1.5651 | O2 | 1.1579 | 2.7230 | S3 | 1.5651 | 2.7230 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | C1 | S3 | 180.000 |