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 | -932.193001 |
Energy at 298.15K | -932.193586 |
HF Energy | -931.795328 |
Nuclear repulsion energy | 140.602679 |
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' | 1303 | 1207 | 142.88 | |||
2 | A' | 509 | 471 | 122.61 | |||
3 | A' | 313 | 290 | 5.13 |
A | B | C |
---|---|---|
1.07204 | 0.15054 | 0.13200 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.691 | -1.138 | 0.000 |
S2 | 0.000 | 0.807 | 0.000 |
O3 | 1.469 | 0.806 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.0640 | 2.9064 | S2 | 2.0640 | 1.4692 | O3 | 2.9064 | 1.4692 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 109.542 |