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 | -870.324116 |
Energy at 298.15K | |
HF Energy | -869.843161 |
Nuclear repulsion energy | 138.741395 |
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' | 1150 | 1089 | 114.05 | |||
2 | A' | 684 | 648 | 31.12 | |||
3 | A' | 373 | 353 | 10.87 |
A | B | C |
---|---|---|
1.28715 | 0.16303 | 0.14470 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.493 | 0.794 | 0.000 |
S2 | 0.000 | 0.690 | 0.000 |
S3 | -0.746 | -1.087 | 0.000 |
O1 | S2 | S3 | |
---|---|---|---|
O1 | 1.4962 | 2.9242 | S2 | 1.4962 | 1.9268 | S3 | 2.9242 | 1.9268 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | S2 | S3 | 116.803 |