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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -796.057377 |
Energy at 298.15K | -796.058305 |
HF Energy | -795.673283 |
Nuclear repulsion energy | 77.855051 |
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' | 2602 | 2602 | ||||
2 | A' | 906 | 906 | ||||
3 | A' | 587 | 587 |
A | B | C |
---|---|---|
9.94428 | 0.26164 | 0.25493 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.040 | 1.029 | 0.000 |
S2 | 0.040 | -0.953 | 0.000 |
H3 | -1.284 | -1.218 | 0.000 |
S1 | S2 | H3 | |
---|---|---|---|
S1 | 1.9824 | 2.6079 | S2 | 1.9824 | 1.3499 | H3 | 2.6079 | 1.3499 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H3 | 101.303 |