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 | -2868.668772 |
Energy at 298.15K | -2868.672641 |
HF Energy | -2867.957518 |
Nuclear repulsion energy | 322.087533 |
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 | 659 | 629 | ||||
2 | A1 | 562 | 537 | ||||
3 | A1 | 229 | 218 | ||||
4 | B1 | 246 | 235 | ||||
5 | B2 | 642 | 613 | ||||
6 | B2 | 328 | 313 |
A | B | C |
---|---|---|
0.34376 | 0.13177 | 0.09526 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 0.295 |
F2 | 0.000 | 0.000 | -1.472 |
F3 | 0.000 | 1.835 | 0.162 |
F4 | 0.000 | -1.835 | 0.162 |
Br1 | F2 | F3 | F4 | |
---|---|---|---|---|
Br1 | 1.7675 | 1.8397 | 1.8397 | F2 | 1.7675 | 2.4572 | 2.4572 | F3 | 1.8397 | 2.4572 | 3.6698 | F4 | 1.8397 | 2.4572 | 3.6698 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Br1 | F3 | 85.850 | F2 | Br1 | F4 | 85.850 | |
F3 | Br1 | F4 | 171.699 |