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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -634.832670 |
Energy at 298.15K | |
HF Energy | -634.602463 |
Nuclear repulsion energy | 109.778561 |
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' | 1065 | 1065 | 45.26 | |||
2 | A' | 616 | 616 | 89.78 | |||
3 | A' | 307 | 307 | 7.62 |
A | B | C |
---|---|---|
1.23803 | 0.26881 | 0.22086 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.221 | -0.732 | 0.000 |
Cl2 | 0.000 | 0.457 | 0.000 |
O3 | 1.374 | -0.147 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7043 | 2.6602 | Cl2 | 1.7043 | 1.5009 | O3 | 2.6602 | 1.5009 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 112.036 |