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 | -634.656474 |
Energy at 298.15K | -634.657056 |
HF Energy | -634.538443 |
Nuclear repulsion energy | 94.501179 |
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' | 812 | 812 | 24.78 | |||
2 | A' | 632 | 632 | 13.83 | |||
3 | A' | 310 | 310 | 0.07 |
A | B | C |
---|---|---|
1.43481 | 0.18060 | 0.16041 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.789 | -0.763 | 0.000 |
O2 | 0.000 | 0.902 | 0.000 |
F3 | 1.490 | 0.640 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.8426 | 2.6762 | O2 | 1.8426 | 1.5125 | F3 | 2.6762 | 1.5125 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 105.389 |