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 | -634.983400 |
Energy at 298.15K | |
HF Energy | -634.702045 |
Nuclear repulsion energy | 109.958339 |
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' | 1073 | 1073 | 60.53 | |||
2 | A' | 581 | 581 | 120.43 | |||
3 | A' | 307 | 307 | 8.03 |
A | B | C |
---|---|---|
1.20695 | 0.27196 | 0.22195 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.209 | -0.751 | 0.000 |
Cl2 | 0.000 | 0.465 | 0.000 |
O3 | 1.360 | -0.142 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.7147 | 2.6409 | Cl2 | 1.7147 | 1.4896 | O3 | 2.6409 | 1.4896 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 110.817 |