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 | -796.877435 |
Energy at 298.15K | -796.879561 |
HF Energy | -796.265343 |
Nuclear repulsion energy | 85.074098 |
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 | 2687 | 2687 | ||||
2 | A | 907 | 907 | ||||
3 | A | 531 | 531 | ||||
4 | A | 446 | 446 | ||||
5 | B | 2690 | 2690 | ||||
6 | B | 906 | 906 |
A | B | C |
---|---|---|
4.94952 | 0.23213 | 0.23210 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 1.030 | -0.055 |
S2 | 0.000 | -1.030 | -0.055 |
H3 | 0.941 | 1.217 | 0.877 |
H4 | -0.941 | -1.217 | 0.877 |
S1 | S2 | H3 | H4 | |
---|---|---|---|---|
S1 | 2.0604 | 1.3376 | 2.6081 | S2 | 2.0604 | 2.6081 | 1.3376 | H3 | 1.3376 | 2.6081 | 3.0760 | H4 | 2.6081 | 1.3376 | 3.0760 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H4 | 98.007 | S2 | S1 | H3 | 98.007 |