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 | -927.849819 |
Energy at 298.15K | -927.850323 |
HF Energy | -927.465497 |
Nuclear repulsion energy | 138.951100 |
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' | 1201 | 1149 | 82.35 | |||
2 | A' | 454 | 434 | 106.49 | |||
3 | A' | 286 | 273 | 6.10 |
A | B | C |
---|---|---|
1.09096 | 0.14517 | 0.12812 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.696 | -1.162 | 0.000 |
S2 | 0.000 | 0.809 | 0.000 |
O3 | 1.479 | 0.851 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.0898 | 2.9630 | S2 | 2.0898 | 1.4794 | O3 | 2.9630 | 1.4794 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 111.077 |