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 | -932.640481 |
Energy at 298.15K | -932.641040 |
HF Energy | -931.918550 |
Nuclear repulsion energy | 139.788039 |
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' | 1417 | 1365 | ||||
2 | A' | 485 | 467 | ||||
3 | A' | 294 | 283 |
A | B | C |
---|---|---|
1.10994 | 0.14652 | 0.12943 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.688 | -1.160 | 0.000 |
S2 | 0.000 | 0.807 | 0.000 |
O3 | 1.463 | 0.851 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.0838 | 2.9452 | S2 | 2.0838 | 1.4637 | O3 | 2.9452 | 1.4637 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 111.035 |