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 | -933.310902 |
Energy at 298.15K | -933.311383 |
HF Energy | -933.099707 |
Nuclear repulsion energy | 137.170693 |
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' | 1179 | 1179 | 114.48 | |||
2 | A' | 442 | 442 | 117.46 | |||
3 | A' | 277 | 277 | 7.33 |
A | B | C |
---|---|---|
1.07117 | 0.14071 | 0.12437 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.697 | -1.189 | 0.000 |
S2 | 0.000 | 0.828 | 0.000 |
O3 | 1.481 | 0.871 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.1340 | 2.9980 | S2 | 2.1340 | 1.4816 | O3 | 2.9980 | 1.4816 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 110.733 |