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 | C2V | 2B1 |
hartrees | |
---|---|
Energy at 0K | -609.090916 |
Energy at 298.15K | |
HF Energy | -608.786337 |
Nuclear repulsion energy | 95.310575 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 708 | 664 | 11.57 | |||
2 | A1 | 300 | 281 | 16.01 | |||
3 | B2 | 746 | 700 | 1.23 |
A | B | C |
---|---|---|
1.10909 | 0.25573 | 0.20781 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.000 | 0.000 | 0.462 |
O2 | 0.000 | 1.435 | -0.491 |
O3 | 0.000 | -1.435 | -0.491 |
Cl1 | O2 | O3 | |
---|---|---|---|
Cl1 | 1.7235 | 1.7235 | O2 | 1.7235 | 2.8710 | O3 | 1.7235 | 2.8710 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Cl1 | O3 | 112.795 |