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 | -630.914719 |
Energy at 298.15K | -630.915291 |
HF Energy | -630.503592 |
Nuclear repulsion energy | 107.039658 |
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' | 1012 | 1012 | 44.53 | |||
2 | A' | 560 | 560 | 46.63 | |||
3 | A' | 297 | 297 | 12.77 |
A | B | C |
---|---|---|
1.25410 | 0.24994 | 0.20841 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.265 | -0.749 | 0.000 |
Cl2 | 0.000 | 0.454 | 0.000 |
O3 | 1.423 | -0.123 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7462 | 2.7598 | Cl2 | 1.7462 | 1.5356 | O3 | 2.7598 | 1.5356 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 114.333 |