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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -398.841672 |
Energy at 298.15K | -398.842781 |
HF Energy | -398.675825 |
Nuclear repulsion energy | 13.001849 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2824 | 2630 | 6.35 | |||
2 | A1 | 1269 | 1182 | 7.36 | |||
3 | B2 | 2847 | 2652 | 8.34 |
A | B | C |
---|---|---|
10.55793 | 9.01057 | 4.86154 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.102 |
H2 | 0.000 | 0.961 | -0.817 |
H3 | 0.000 | -0.961 | -0.817 |
S1 | H2 | H3 | |
---|---|---|---|
S1 | 1.3303 | 1.3303 | H2 | 1.3303 | 1.9228 | H3 | 1.3303 | 1.9228 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | S1 | H3 | 92.552 |