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 | -634.128892 |
Energy at 298.15K | -634.129586 |
HF Energy | -633.584501 |
Nuclear repulsion energy | 99.999422 |
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' | 849 | 804 | 18.72 | |||
2 | A' | 689 | 653 | 8.33 | |||
3 | A' | 369 | 350 | 0.42 |
A | B | C |
---|---|---|
1.61737 | 0.20174 | 0.17936 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.751 | -0.714 | 0.000 |
O2 | 0.000 | 0.844 | 0.000 |
F3 | 1.418 | 0.599 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.7301 | 2.5358 | O2 | 1.7301 | 1.4393 | F3 | 2.5358 | 1.4393 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 105.913 |