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 | -3107.060684 |
Energy at 298.15K | -3107.064082 |
HF Energy | -3107.060684 |
Nuclear repulsion energy | 229.483391 |
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' | 653 | 630 | 11.90 | |||
2 | A' | 601 | 580 | 1.36 | |||
3 | A' | 237 | 228 | 0.10 |
A | B | C |
---|---|---|
1.30249 | 0.07730 | 0.07297 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.978 | 0.000 |
Br2 | -0.822 | -0.662 | 0.000 |
Cl3 | 1.692 | 0.902 | 0.000 |
O1 | Br2 | Cl3 | |
---|---|---|---|
O1 | 1.8340 | 1.6937 | Br2 | 1.8340 | 2.9605 | Cl3 | 1.6937 | 2.9605 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | O1 | Cl3 | 114.054 |