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 | -398.969853 |
Energy at 298.15K | -398.970959 |
HF Energy | -398.713890 |
Nuclear repulsion energy | 12.957577 |
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 | 2746 | 2611 | 0.17 | |||
2 | A1 | 1238 | 1177 | 0.89 | |||
3 | B2 | 2755 | 2620 | 0.10 |
A | B | C |
---|---|---|
10.38764 | 9.02387 | 4.82892 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.103 |
H2 | 0.000 | 0.961 | -0.823 |
H3 | 0.000 | -0.961 | -0.823 |
S1 | H2 | H3 | |
---|---|---|---|
S1 | 1.3348 | 1.3348 | H2 | 1.3348 | 1.9223 | H3 | 1.3348 | 1.9223 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | S1 | H3 | 92.122 |