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 | -3055.237989 |
Energy at 298.15K | -3055.243657 |
Nuclear repulsion energy | 639.367663 |
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 | 739 | 707 | 34.50 | |||
2 | A1 | 654 | 626 | 0.79 | |||
3 | A1 | 417 | 399 | 51.64 | |||
4 | B1 | 331 | 316 | 0.00 | |||
5 | B2 | 644 | 616 | 0.00 | |||
6 | B2 | 252 | 241 | 0.00 | |||
7 | E | 784 | 750 | 213.82 | |||
7 | E | 784 | 750 | 213.82 | |||
8 | E | 421 | 403 | 13.48 | |||
8 | E | 421 | 403 | 13.48 | |||
9 | E | 261 | 250 | 2.07 | |||
9 | E | 261 | 250 | 2.07 |
A | B | C |
---|---|---|
0.10232 | 0.10232 | 0.07187 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 0.284 |
F2 | 0.000 | 0.000 | -1.461 |
F3 | 0.000 | 1.757 | 0.090 |
F4 | -1.757 | 0.000 | 0.090 |
F5 | 0.000 | -1.757 | 0.090 |
F6 | 1.757 | 0.000 | 0.090 |
Br1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
Br1 | 1.7442 | 1.7676 | 1.7676 | 1.7676 | 1.7676 | F2 | 1.7442 | 2.3430 | 2.3430 | 2.3430 | 2.3430 | F3 | 1.7676 | 2.3430 | 2.4846 | 3.5138 | 2.4846 | F4 | 1.7676 | 2.3430 | 2.4846 | 2.4846 | 3.5138 | F5 | 1.7676 | 2.3430 | 3.5138 | 2.4846 | 2.4846 | F6 | 1.7676 | 2.3430 | 2.4846 | 3.5138 | 2.4846 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Br1 | F3 | 83.698 | F2 | Br1 | F4 | 83.698 | |
F2 | Br1 | F5 | 83.698 | F2 | Br1 | F6 | 83.698 | |
F3 | Br1 | F4 | 89.310 | F3 | Br1 | F5 | 167.396 | |
F3 | Br1 | F6 | 89.310 | F4 | Br1 | F5 | 89.310 | |
F4 | Br1 | F6 | 167.396 | F5 | Br1 | F6 | 89.310 |