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 | -630.925089 |
Energy at 298.15K | -630.925831 |
HF Energy | -630.561721 |
Nuclear repulsion energy | 99.154377 |
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' | 1026 | 955 | 4.22 | |||
2 | A' | 725 | 674 | 11.24 | |||
3 | A' | 367 | 341 | 0.31 |
A | B | C |
---|---|---|
1.49620 | 0.20195 | 0.17794 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.767 | -0.694 | 0.000 |
O2 | 0.000 | 0.859 | 0.000 |
F3 | 1.448 | 0.548 | 0.000 |
Cl1 | O2 | F3 | |
---|---|---|---|
Cl1 | 1.7323 | 2.5391 | O2 | 1.7323 | 1.4812 | F3 | 2.5391 | 1.4812 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | F3 | 104.121 |