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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -5232.507687 |
Energy at 298.15K | -5232.513389 |
HF Energy | -5232.170975 |
Nuclear repulsion energy | 426.697059 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1684 | 1633 | ||||
2 | A1 | 361 | 350 | ||||
3 | A1 | 163 | 158 | ||||
4 | B1 | 483 | 469 | ||||
5 | B2 | 666 | 646 | ||||
6 | B2 | 314 | 304 |
A | B | C |
---|---|---|
0.18733 | 0.03806 | 0.03163 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.835 |
O2 | 0.000 | 0.000 | 2.047 |
Br3 | 0.000 | 1.675 | -0.306 |
Br4 | 0.000 | -1.675 | -0.306 |
C1 | O2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.2124 | 2.0267 | 2.0267 | O2 | 1.2124 | 2.8884 | 2.8884 | Br3 | 2.0267 | 2.8884 | 3.3505 | Br4 | 2.0267 | 2.8884 | 3.3505 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | C1 | Br3 | 124.247 | O2 | C1 | Br4 | 124.247 | |
Br3 | C1 | Br4 | 111.506 |