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 | CS | 2A" |
hartrees | |
---|---|
Energy at 0K | -932.396271 |
Energy at 298.15K | -932.396754 |
HF Energy | -931.856960 |
Nuclear repulsion energy | 136.306117 |
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' | 1106 | 1074 | ||||
2 | A' | 451 | 438 | ||||
3 | A' | 275 | 267 |
A | B | C |
---|---|---|
1.00362 | 0.14159 | 0.12409 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.712 | -1.175 | 0.000 |
S2 | 0.000 | 0.834 | 0.000 |
O3 | 1.513 | 0.828 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.1318 | 2.9943 | S2 | 2.1318 | 1.5135 | O3 | 2.9943 | 1.5135 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 109.283 |