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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -870.598315 |
Energy at 298.15K | |
HF Energy | -869.952243 |
Nuclear repulsion energy | 142.319517 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 1247 | 1185 | 165.84 | |||
2 | A' | 726 | 690 | 47.82 | |||
3 | A' | 398 | 378 | 9.35 |
A | B | C |
---|---|---|
1.39525 | 0.17017 | 0.15167 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.446 | 0.798 | 0.000 |
S2 | 0.000 | 0.669 | 0.000 |
S3 | -0.723 | -1.068 | 0.000 |
O1 | S2 | S3 | |
---|---|---|---|
O1 | 1.4513 | 2.8612 | S2 | 1.4513 | 1.8822 | S3 | 2.8612 | 1.8822 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | S2 | S3 | 117.677 |