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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -7855.162272 |
Energy at 298.15K | -7855.171212 |
HF Energy | -7854.419733 |
Nuclear repulsion energy | 983.273190 |
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 | 1127 | 1081 | 173.17 | |||
2 | A1 | 404 | 387 | 0.28 | |||
3 | A1 | 223 | 214 | 0.15 | |||
4 | E | 763 | 732 | 189.47 | |||
4 | E | 763 | 732 | 189.48 | |||
5 | E | 312 | 299 | 0.00 | |||
5 | E | 312 | 299 | 0.00 | |||
6 | E | 153 | 147 | 0.02 | |||
6 | E | 153 | 147 | 0.02 |
A | B | C |
---|---|---|
0.03537 | 0.03537 | 0.02072 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.432 |
F2 | 0.000 | 0.000 | 1.779 |
Br3 | 0.000 | 1.854 | -0.177 |
Br4 | 1.605 | -0.927 | -0.177 |
Br5 | -1.605 | -0.927 | -0.177 |
C1 | F2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3470 | 1.9514 | 1.9514 | 1.9514 | F2 | 1.3470 | 2.6952 | 2.6952 | 2.6952 | Br3 | 1.9514 | 2.6952 | 3.2109 | 3.2109 | Br4 | 1.9514 | 2.6952 | 3.2109 | 3.2109 | Br5 | 1.9514 | 2.6952 | 3.2109 | 3.2109 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 108.196 | F2 | C1 | Br4 | 108.196 | |
F2 | C1 | Br5 | 108.196 | Br3 | C1 | Br4 | 110.716 | |
Br3 | C1 | Br5 | 110.716 | Br4 | C1 | Br5 | 110.716 |