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 | -634.391999 |
Energy at 298.15K | -634.392790 |
HF Energy | -633.670592 |
Nuclear repulsion energy | 112.783496 |
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' | 1141 | 1141 | 101.38 | |||
2 | A' | 676 | 676 | 132.21 | |||
3 | A' | 342 | 342 | 10.20 |
A | B | C |
---|---|---|
1.22834 | 0.29075 | 0.23510 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.178 | -0.705 | 0.000 |
Cl2 | 0.000 | 0.457 | 0.000 |
O3 | 1.325 | -0.178 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.6550 | 2.5583 | Cl2 | 1.6550 | 1.4696 | O3 | 2.5583 | 1.4696 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 109.774 |