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 | -933.310905 |
Energy at 298.15K | |
HF Energy | -933.099725 |
Nuclear repulsion energy | 137.205920 |
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' | 1178 | 1178 | 114.41 | |||
2 | A' | 443 | 443 | 117.62 | |||
3 | A' | 278 | 278 | 7.32 |
A | B | C |
---|---|---|
1.07145 | 0.14080 | 0.12445 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.697 | -1.189 | 0.000 |
S2 | 0.000 | 0.827 | 0.000 |
O3 | 1.481 | 0.871 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.1331 | 2.9972 | S2 | 2.1331 | 1.4816 | O3 | 2.9972 | 1.4816 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 110.738 |