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 | -634.403629 |
Energy at 298.15K | -634.404237 |
HF Energy | -633.646835 |
Nuclear repulsion energy | 110.040099 |
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' | 1032 | 984 | ||||
2 | A' | 586 | 559 | ||||
3 | A' | 305 | 291 |
A | B | C |
---|---|---|
1.19507 | 0.27392 | 0.22284 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.208 | -0.740 | 0.000 |
Cl2 | 0.000 | 0.466 | 0.000 |
O3 | 1.359 | -0.157 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7068 | 2.6331 | Cl2 | 1.7068 | 1.4951 | O3 | 2.6331 | 1.4951 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 110.470 |