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 | -630.869031 |
Energy at 298.15K | -630.869676 |
HF Energy | -630.506641 |
Nuclear repulsion energy | 108.514456 |
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' | 982 | 913 | 49.00 | |||
2 | A' | 655 | 610 | 63.00 | |||
3 | A' | 316 | 294 | 14.56 |
A | B | C |
---|---|---|
1.26051 | 0.25949 | 0.21519 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.249 | -0.714 | 0.000 |
Cl2 | 0.000 | 0.451 | 0.000 |
O3 | 1.405 | -0.154 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7076 | 2.7120 | Cl2 | 1.7076 | 1.5296 | O3 | 2.7120 | 1.5296 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 113.695 |