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 | -633.776737 |
Energy at 298.15K | -633.776989 |
HF Energy | -633.409804 |
Nuclear repulsion energy | 94.470695 |
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' | 810 | 780 | 60.01 | |||
2 | A' | 415 | 399 | 32.78 | |||
3 | A' | 183 | 176 | 6.79 |
A | B | C |
---|---|---|
0.87098 | 0.20372 | 0.16510 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
F1 | -1.416 | -0.806 | 0.000 |
Cl2 | 0.000 | 0.540 | 0.000 |
O3 | 1.593 | -0.240 | 0.000 |
F1 | Cl2 | O3 | |
---|---|---|---|
F1 | 1.9536 | 3.0619 | Cl2 | 1.9536 | 1.7733 | O3 | 3.0619 | 1.7733 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F1 | Cl2 | O3 | 110.392 |