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 | -510.825072 |
Energy at 298.15K | -510.824992 |
HF Energy | -510.340771 |
Nuclear repulsion energy | 79.738085 |
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 | 2206 | 2051 | 952.24 | |||
2 | Σ | 900 | 837 | 22.68 | |||
3 | Π | 559 | 520 | 5.86 | |||
3 | Π | 559 | 520 | 5.86 |
B |
---|
0.20484 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.529 |
O2 | 0.000 | 0.000 | -1.672 |
S3 | 0.000 | 0.000 | 1.035 |
C1 | O2 | S3 | |
---|---|---|---|
C1 | 1.1429 | 1.5637 | O2 | 1.1429 | 2.7066 | S3 | 1.5637 | 2.7066 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | C1 | S3 | 180.000 |