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 | -3066.955906 |
Energy at 298.15K | -3066.960876 |
Nuclear repulsion energy | 613.388271 |
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 | 633 | 592 | 16.61 | |||
2 | A1 | 539 | 504 | 3.81 | |||
3 | A1 | 355 | 332 | 75.96 | |||
4 | B1 | 273 | 256 | 0.00 | |||
5 | B2 | 542 | 507 | 0.00 | |||
6 | B2 | 225 | 210 | 0.00 | |||
7 | E | 665 | 622 | 201.55 | |||
7 | E | 665 | 622 | 201.55 | |||
8 | E | 377 | 353 | 11.44 | |||
8 | E | 377 | 353 | 11.44 | |||
9 | E | 202 | 189 | 4.71 | |||
9 | E | 202 | 189 | 4.71 |
A | B | C |
---|---|---|
0.09454 | 0.09454 | 0.06628 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 0.322 |
F2 | 0.000 | 0.000 | -1.499 |
F3 | 0.000 | 1.829 | 0.062 |
F4 | -1.829 | 0.000 | 0.062 |
F5 | 0.000 | -1.829 | 0.062 |
F6 | 1.829 | 0.000 | 0.062 |
Br1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
Br1 | 1.8210 | 1.8477 | 1.8477 | 1.8477 | 1.8477 | F2 | 1.8210 | 2.4053 | 2.4053 | 2.4053 | 2.4053 | F3 | 1.8477 | 2.4053 | 2.5871 | 3.6588 | 2.5871 | F4 | 1.8477 | 2.4053 | 2.5871 | 2.5871 | 3.6588 | F5 | 1.8477 | 2.4053 | 3.6588 | 2.5871 | 2.5871 | F6 | 1.8477 | 2.4053 | 2.5871 | 3.6588 | 2.5871 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Br1 | F3 | 81.931 | F2 | Br1 | F4 | 81.931 | |
F2 | Br1 | F5 | 81.931 | F2 | Br1 | F6 | 81.931 | |
F3 | Br1 | F4 | 88.871 | F3 | Br1 | F5 | 163.863 | |
F3 | Br1 | F6 | 88.871 | F4 | Br1 | F5 | 88.871 | |
F4 | Br1 | F6 | 163.863 | F5 | Br1 | F6 | 88.871 |