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 | -7855.798204 |
Energy at 298.15K | -7855.807178 |
HF Energy | -7854.702257 |
Nuclear repulsion energy | 996.253431 |
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 | 1101 | 1045 | 148.27 | |||
2 | A1 | 414 | 393 | 0.15 | |||
3 | A1 | 227 | 215 | 0.28 | |||
4 | E | 772 | 733 | 185.85 | |||
4 | E | 772 | 733 | 185.85 | |||
5 | E | 316 | 300 | 0.00 | |||
5 | E | 316 | 300 | 0.00 | |||
6 | E | 153 | 145 | 0.03 | |||
6 | E | 153 | 145 | 0.03 |
A | B | C |
---|---|---|
0.03631 | 0.03631 | 0.02132 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.429 |
F2 | 0.000 | 0.000 | 1.770 |
Br3 | 0.000 | 1.827 | -0.176 |
Br4 | 1.583 | -0.914 | -0.176 |
Br5 | -1.583 | -0.914 | -0.176 |
C1 | F2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3412 | 1.9249 | 1.9249 | 1.9249 | F2 | 1.3412 | 2.6695 | 2.6695 | 2.6695 | Br3 | 1.9249 | 2.6695 | 3.1651 | 3.1651 | Br4 | 1.9249 | 2.6695 | 3.1651 | 3.1651 | Br5 | 1.9249 | 2.6695 | 3.1651 | 3.1651 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 108.315 | F2 | C1 | Br4 | 108.315 | |
F2 | C1 | Br5 | 108.315 | Br3 | C1 | Br4 | 110.602 | |
Br3 | C1 | Br5 | 110.602 | Br4 | C1 | Br5 | 110.602 |