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 | -635.191102 |
Energy at 298.15K | -635.191740 |
HF Energy | -635.191102 |
Nuclear repulsion energy | 110.284687 |
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' | 1060 | 1060 | 64.66 | |||
2 | A' | 619 | 619 | 109.55 | |||
3 | A' | 310 | 310 | 7.79 |
A | B | C |
---|---|---|
1.23171 | 0.27261 | 0.22321 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.212 | -0.733 | 0.000 |
Cl2 | 0.000 | 0.458 | 0.000 |
O3 | 1.363 | -0.149 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.6993 | 2.6407 | Cl2 | 1.6993 | 1.4928 | O3 | 2.6407 | 1.4928 |