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 | -606.286373 |
Energy at 298.15K | |
HF Energy | -606.010946 |
Nuclear repulsion energy | 92.377368 |
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' | 6270 | 5987 | 98627.42 | |||
2 | A' | 807 | 770 | 69.32 | |||
3 | A' | 15157i | 14471i |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.666 | -0.776 | 0.000 |
O2 | 0.000 | 0.853 | 0.000 |
O3 | 1.416 | 0.796 | 0.000 |
Cl1 | O2 | O3 | |
---|---|---|---|
Cl1 | 1.7602 | 2.6088 | O2 | 1.7602 | 1.4168 | O3 | 2.6088 | 1.4168 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | O3 | 109.929 |
Electronic state