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 | -796.058600 |
Energy at 298.15K | -796.059521 |
HF Energy | -795.670722 |
Nuclear repulsion energy | 77.429788 |
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' | 2604 | 2517 | ||||
2 | A' | 904 | 874 | ||||
3 | A' | 581 | 562 |
A | B | C |
---|---|---|
9.87280 | 0.25864 | 0.25204 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.040 | 1.035 | 0.000 |
S2 | 0.040 | -0.959 | 0.000 |
H3 | -1.288 | -1.214 | 0.000 |
S1 | S2 | H3 | |
---|---|---|---|
S1 | 1.9943 | 2.6121 | S2 | 1.9943 | 1.3525 | H3 | 2.6121 | 1.3525 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H3 | 100.866 |