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 | -398.831769 |
Energy at 298.15K | -398.832877 |
HF Energy | -398.674893 |
Nuclear repulsion energy | 12.963542 |
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 | 2781 | 2593 | ||||
2 | A1 | 1268 | 1183 | ||||
3 | B2 | 2803 | 2614 |
A | B | C |
---|---|---|
10.48955 | 8.96212 | 4.83293 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.102 |
H2 | 0.000 | 0.966 | -0.818 |
H3 | 0.000 | -0.966 | -0.818 |
S1 | H2 | H3 | |
---|---|---|---|
S1 | 1.3345 | 1.3345 | H2 | 1.3345 | 1.9320 | H3 | 1.3345 | 1.9320 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | S1 | H3 | 92.756 |
Electronic state