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 | -796.677544 |
Energy at 298.15K | -796.679650 |
HF Energy | -796.265160 |
Nuclear repulsion energy | 84.659405 |
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 | 2675 | 2675 | ||||
2 | A | 898 | 898 | ||||
3 | A | 519 | 519 | ||||
4 | A | 438 | 438 | ||||
5 | B | 2677 | 2677 | ||||
6 | B | 897 | 897 |
A | B | C |
---|---|---|
4.91840 | 0.22972 | 0.22969 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 1.036 | -0.055 |
S2 | 0.000 | -1.036 | -0.055 |
H3 | 0.944 | 1.221 | 0.880 |
H4 | -0.944 | -1.221 | 0.880 |
S1 | S2 | H3 | H4 | |
---|---|---|---|---|
S1 | 2.0714 | 1.3416 | 2.6189 | S2 | 2.0714 | 2.6189 | 1.3416 | H3 | 1.3416 | 2.6189 | 3.0866 | H4 | 2.6189 | 1.3416 | 3.0866 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H4 | 97.945 | S2 | S1 | H3 | 97.945 |