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 | -634.355240 |
Energy at 298.15K | -634.356024 |
HF Energy | -633.656533 |
Nuclear repulsion energy | 103.063453 |
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' | 961 | 906 | 23.51 | |||
2 | A' | 766 | 722 | 1.95 | |||
3 | A' | 400 | 377 | 1.37 |
A | B | C |
---|---|---|
1.72786 | 0.21381 | 0.19027 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.733 | -0.687 | 0.000 |
O2 | 0.000 | 0.812 | 0.000 |
F3 | 1.385 | 0.575 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.6689 | 2.4662 | O2 | 1.6689 | 1.4054 | F3 | 2.4662 | 1.4054 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 106.364 |