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 | -791.796806 |
Energy at 298.15K | -791.797697 |
HF Energy | -791.678981 |
Nuclear repulsion energy | 70.220293 |
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' | 2365 | 2300 | 27.41 | |||
2 | A' | 849 | 825 | 2.16 | |||
3 | A' | 562 | 546 | 18.61 |
A | B | C |
---|---|---|
9.27754 | 0.20952 | 0.20490 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.041 | 1.149 | 0.000 |
S2 | 0.041 | -1.070 | 0.000 |
H3 | -1.327 | -1.268 | 0.000 |
S1 | S2 | H3 | |
---|---|---|---|
S1 | 2.2191 | 2.7779 | S2 | 2.2191 | 1.3825 | H3 | 2.7779 | 1.3825 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H3 | 98.256 |