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 | -510.916056 |
Energy at 298.15K | -510.915939 |
HF Energy | -510.311449 |
Nuclear repulsion energy | 79.620989 |
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 | 2219 | 2219 | 1007.87 | |||
2 | Σ | 909 | 909 | 19.55 | |||
3 | Π | 535 | 535 | 5.62 | |||
3 | Π | 535 | 535 | 5.62 |
B |
---|
0.20429 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.528 |
O2 | 0.000 | 0.000 | -1.675 |
S3 | 0.000 | 0.000 | 1.036 |
C1 | O2 | S3 | |
---|---|---|---|
C1 | 1.1466 | 1.5640 | O2 | 1.1466 | 2.7107 | S3 | 1.5640 | 2.7107 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | C1 | S3 | 180.000 |