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 | -870.568635 |
Energy at 298.15K | |
HF Energy | -869.927031 |
Nuclear repulsion energy | 141.074480 |
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' | 1181 | 1165 | ||||
2 | A' | 683 | 674 | ||||
3 | A' | 378 | 373 |
A | B | C |
---|---|---|
1.38457 | 0.16681 | 0.14887 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.457 | 0.812 | 0.000 |
S2 | 0.000 | 0.673 | 0.000 |
S3 | -0.729 | -1.079 | 0.000 |
O1 | S2 | S3 | |
---|---|---|---|
O1 | 1.4638 | 2.8907 | S2 | 1.4638 | 1.8981 | S3 | 2.8907 | 1.8981 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | S2 | S3 | 118.023 |