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 | -634.830762 |
Energy at 298.15K | -634.831485 |
HF Energy | -634.611703 |
Nuclear repulsion energy | 101.677597 |
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' | 885 | 885 | 34.47 | |||
2 | A' | 714 | 714 | 13.63 | |||
3 | A' | 379 | 379 | 0.45 |
A | B | C |
---|---|---|
1.68256 | 0.20805 | 0.18516 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.744 | -0.695 | 0.000 |
O2 | 0.000 | 0.822 | 0.000 |
F3 | 1.406 | 0.582 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.6901 | 2.5006 | O2 | 1.6901 | 1.4261 | F3 | 2.5006 | 1.4261 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 106.422 |