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 | -3070.355981 |
Energy at 298.15K | -3070.361307 |
Nuclear repulsion energy | 629.274739 |
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 | 674 | 641 | 45.40 | |||
2 | A1 | 588 | 559 | 3.46 | |||
3 | A1 | 375 | 356 | 43.87 | |||
4 | B1 | 310 | 295 | 0.00 | |||
5 | B2 | 569 | 541 | 0.00 | |||
6 | B2 | 228 | 217 | 0.00 | |||
7 | E | 702 | 667 | 260.93 | |||
7 | E | 702 | 667 | 260.93 | |||
8 | E | 395 | 376 | 8.46 | |||
8 | E | 395 | 376 | 8.46 | |||
9 | E | 244 | 232 | 1.71 | |||
9 | E | 244 | 232 | 1.71 |
A | B | C |
---|---|---|
0.09905 | 0.09905 | 0.06928 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 0.272 |
F2 | 0.000 | 0.000 | -1.484 |
F3 | 0.000 | 1.789 | 0.106 |
F4 | -1.789 | 0.000 | 0.106 |
F5 | 0.000 | -1.789 | 0.106 |
F6 | 1.789 | 0.000 | 0.106 |
Br1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
Br1 | 1.7562 | 1.7971 | 1.7971 | 1.7971 | 1.7971 | F2 | 1.7562 | 2.3938 | 2.3938 | 2.3938 | 2.3938 | F3 | 1.7971 | 2.3938 | 2.5306 | 3.5788 | 2.5306 | F4 | 1.7971 | 2.3938 | 2.5306 | 2.5306 | 3.5788 | F5 | 1.7971 | 2.3938 | 3.5788 | 2.5306 | 2.5306 | F6 | 1.7971 | 2.3938 | 2.5306 | 3.5788 | 2.5306 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Br1 | F3 | 84.697 | F2 | Br1 | F4 | 84.697 | |
F2 | Br1 | F5 | 84.697 | F2 | Br1 | F6 | 84.697 | |
F3 | Br1 | F4 | 89.511 | F3 | Br1 | F5 | 169.394 | |
F3 | Br1 | F6 | 89.511 | F4 | Br1 | F5 | 89.511 | |
F4 | Br1 | F6 | 169.394 | F5 | Br1 | F6 | 89.511 |