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 | -870.327819 |
Energy at 298.15K | |
HF Energy | -869.842220 |
Nuclear repulsion energy | 138.353513 |
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' | 1106 | 1061 | 125.12 | |||
2 | A' | 675 | 647 | 31.79 | |||
3 | A' | 367 | 352 | 10.06 |
A | B | C |
---|---|---|
1.28075 | 0.16213 | 0.14391 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.499 | 0.796 | 0.000 |
S2 | 0.000 | 0.690 | 0.000 |
S3 | -0.749 | -1.088 | 0.000 |
O1 | S2 | S3 | |
---|---|---|---|
O1 | 1.5027 | 2.9337 | S2 | 1.5027 | 1.9301 | S3 | 2.9337 | 1.9301 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | S2 | S3 | 116.888 |
Electronic state