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 | -7847.604465 |
Energy at 298.15K | -7847.613384 |
HF Energy | -7846.930091 |
Nuclear repulsion energy | 985.720795 |
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 | 1146 | 1082 | 142.76 | |||
2 | A1 | 400 | 378 | 0.27 | |||
3 | A1 | 225 | 212 | 0.12 | |||
4 | E | 762 | 719 | 173.11 | |||
4 | E | 762 | 719 | 173.11 | |||
5 | E | 308 | 291 | 0.06 | |||
5 | E | 308 | 291 | 0.06 | |||
6 | E | 158 | 149 | 0.01 | |||
6 | E | 158 | 149 | 0.01 |
A | B | C |
---|---|---|
0.03554 | 0.03554 | 0.02086 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.436 |
F2 | 0.000 | 0.000 | 1.785 |
Br3 | 0.000 | 1.847 | -0.178 |
Br4 | 1.600 | -0.924 | -0.178 |
Br5 | -1.600 | -0.924 | -0.178 |
C1 | F2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3486 | 1.9468 | 1.9468 | 1.9468 | F2 | 1.3486 | 2.6955 | 2.6955 | 2.6955 | Br3 | 1.9468 | 2.6955 | 3.1998 | 3.1998 | Br4 | 1.9468 | 2.6955 | 3.1998 | 3.1998 | Br5 | 1.9468 | 2.6955 | 3.1998 | 3.1998 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 108.392 | F2 | C1 | Br4 | 108.392 | |
F2 | C1 | Br5 | 108.392 | Br3 | C1 | Br4 | 110.528 | |
Br3 | C1 | Br5 | 110.528 | Br4 | C1 | Br5 | 110.528 |