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 | -7855.574966 |
Energy at 298.15K | -7855.583912 |
HF Energy | -7854.546717 |
Nuclear repulsion energy | 985.514675 |
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 | 1119 | 1069 | 171.95 | |||
2 | A1 | 406 | 388 | 0.17 | |||
3 | A1 | 222 | 212 | 0.28 | |||
4 | E | 770 | 735 | 185.63 | |||
4 | E | 770 | 735 | 185.62 | |||
5 | E | 315 | 301 | 0.03 | |||
5 | E | 315 | 301 | 0.03 | |||
6 | E | 151 | 145 | 0.05 | |||
6 | E | 151 | 145 | 0.05 |
A | B | C |
---|---|---|
0.03554 | 0.03554 | 0.02079 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.427 |
F2 | 0.000 | 0.000 | 1.769 |
Br3 | 0.000 | 1.851 | -0.176 |
Br4 | 1.603 | -0.925 | -0.176 |
Br5 | -1.603 | -0.925 | -0.176 |
C1 | F2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3413 | 1.9466 | 1.9466 | 1.9466 | F2 | 1.3413 | 2.6845 | 2.6845 | 2.6845 | Br3 | 1.9466 | 2.6845 | 3.2056 | 3.2056 | Br4 | 1.9466 | 2.6845 | 3.2056 | 3.2056 | Br5 | 1.9466 | 2.6845 | 3.2056 | 3.2056 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 108.051 | F2 | C1 | Br4 | 108.051 | |
F2 | C1 | Br5 | 108.051 | Br3 | C1 | Br4 | 110.853 | |
Br3 | C1 | Br5 | 110.853 | Br4 | C1 | Br5 | 110.853 |