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 | C4V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -132.509915 |
Energy at 298.15K | -132.513813 |
Nuclear repulsion energy | 157.034577 |
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 | 488 | 471 | 19.98 | |||
2 | A1 | 396 | 383 | 1.93 | |||
3 | A1 | 248 | 239 | 37.98 | |||
4 | B1 | 215 | 208 | 0.00 | |||
5 | B2 | 398 | 384 | 0.00 | |||
6 | B2 | 149 | 144 | 0.00 | |||
7 | E | 582 | 563 | 72.72 | |||
7 | E | 582 | 563 | 72.72 | |||
8 | E | 277 | 267 | 3.24 | |||
8 | E | 277 | 267 | 3.24 | |||
9 | E | 173 | 167 | 6.57 | |||
9 | E | 173 | 167 | 6.57 |
A | B | C |
---|---|---|
0.08318 | 0.08318 | 0.05818 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 0.308 |
F2 | 0.000 | 0.000 | -1.614 |
F3 | 0.000 | 1.953 | 0.104 |
F4 | -1.953 | 0.000 | 0.104 |
F5 | 0.000 | -1.953 | 0.104 |
F6 | 1.953 | 0.000 | 0.104 |
Br1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
Br1 | 1.9219 | 1.9633 | 1.9633 | 1.9633 | 1.9633 | F2 | 1.9219 | 2.6009 | 2.6009 | 2.6009 | 2.6009 | F3 | 1.9633 | 2.6009 | 2.7616 | 3.9054 | 2.7616 | F4 | 1.9633 | 2.6009 | 2.7616 | 2.7616 | 3.9054 | F5 | 1.9633 | 2.6009 | 3.9054 | 2.7616 | 2.7616 | F6 | 1.9633 | 2.6009 | 2.7616 | 3.9054 | 2.7616 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Br1 | F3 | 84.040 | F2 | Br1 | F4 | 84.040 | |
F2 | Br1 | F5 | 84.040 | F2 | Br1 | F6 | 84.040 | |
F3 | Br1 | F4 | 89.382 | F3 | Br1 | F5 | 168.081 | |
F3 | Br1 | F6 | 89.382 | F4 | Br1 | F5 | 89.382 | |
F4 | Br1 | F6 | 168.081 | F5 | Br1 | F6 | 89.382 |