Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -634.263561 |
Energy at 298.15K | -634.264259 |
HF Energy | -633.621552 |
Nuclear repulsion energy | 100.845297 |
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' | 844 | 801 | 16.69 | |||
2 | A' | 687 | 652 | 11.44 | |||
3 | A' | 376 | 356 | 0.47 |
A | B | C |
---|---|---|
1.65945 | 0.20456 | 0.18211 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.747 | -0.706 | 0.000 |
O2 | 0.000 | 0.831 | 0.000 |
F3 | 1.412 | 0.594 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.7091 | 2.5202 | O2 | 1.7091 | 1.4318 | F3 | 2.5202 | 1.4318 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 106.381 |