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 | -635.069781 |
Energy at 298.15K | -635.070503 |
HF Energy | -634.712528 |
Nuclear repulsion energy | 101.700671 |
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' | 856 | 856 | 39.21 | |||
2 | A' | 718 | 718 | 19.90 | |||
3 | A' | 378 | 378 | 1.15 |
A | B | C |
---|---|---|
1.68293 | 0.20796 | 0.18509 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.751 | -0.684 | 0.000 |
O2 | 0.000 | 0.815 | 0.000 |
F3 | 1.419 | 0.568 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.6764 | 2.5053 | O2 | 1.6764 | 1.4403 | F3 | 2.5053 | 1.4403 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 106.748 |