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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -796.689518 |
Energy at 298.15K | |
HF Energy | -796.266216 |
Nuclear repulsion energy | 84.590672 |
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 | 2674 | 2674 | ||||
2 | A | 900 | 900 | ||||
3 | A | 516 | 516 | ||||
4 | A | 429 | 429 | ||||
5 | B | 2676 | 2676 | ||||
6 | B | 898 | 898 |
A | B | C |
---|---|---|
4.90736 | 0.22939 | 0.22931 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 1.037 | -0.055 |
S2 | 0.000 | -1.037 | -0.055 |
H3 | 0.947 | 1.221 | 0.879 |
H4 | -0.947 | -1.221 | 0.879 |
S1 | S2 | H3 | H4 | |
---|---|---|---|---|
S1 | 2.0731 | 1.3429 | 2.6202 | S2 | 2.0731 | 2.6202 | 1.3429 | H3 | 1.3429 | 2.6202 | 3.0903 | H4 | 2.6202 | 1.3429 | 3.0903 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H4 | 97.892 | S2 | S1 | H3 | 97.892 |