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 | -510.883410 |
Energy at 298.15K | -510.883320 |
HF Energy | -510.340950 |
Nuclear repulsion energy | 79.737587 |
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 | 2202 | 2202 | 981.45 | |||
2 | Σ | 905 | 905 | 18.37 | |||
3 | Π | 554 | 554 | 3.50 | |||
3 | Π | 554 | 554 | 3.50 |
B |
---|
0.20490 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.527 |
O2 | 0.000 | 0.000 | -1.673 |
S3 | 0.000 | 0.000 | 1.034 |
C1 | O2 | S3 | |
---|---|---|---|
C1 | 1.1458 | 1.5609 | O2 | 1.1458 | 2.7068 | S3 | 1.5609 | 2.7068 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | C1 | S3 | 180.000 |