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 | -510.778524 |
Energy at 298.15K | -510.778384 |
HF Energy | -510.318715 |
Nuclear repulsion energy | 79.174001 |
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 | 2144 | 2047 | 879.81 | |||
2 | Σ | 874 | 834 | 17.90 | |||
3 | Π | 522 | 498 | 3.76 | |||
3 | Π | 522 | 498 | 3.76 |
B |
---|
0.20201 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.531 |
O2 | 0.000 | 0.000 | -1.685 |
S3 | 0.000 | 0.000 | 1.041 |
C1 | O2 | S3 | |
---|---|---|---|
C1 | 1.1536 | 1.5724 | O2 | 1.1536 | 2.7260 | S3 | 1.5724 | 2.7260 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | C1 | S3 | 180.000 |