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 | -3067.563838 |
Energy at 298.15K | -3067.569531 |
Nuclear repulsion energy | 645.162424 |
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 | 775 | 717 | 48.99 | |||
2 | A1 | 662 | 613 | 1.63 | |||
3 | A1 | 421 | 390 | 50.47 | |||
4 | B1 | 340 | 314 | 0.00 | |||
5 | B2 | 642 | 594 | 0.00 | |||
6 | B2 | 255 | 237 | 0.00 | |||
7 | E | 731 | 677 | 331.92 | |||
7 | E | 731 | 677 | 331.92 | |||
8 | E | 450 | 416 | 9.62 | |||
8 | E | 450 | 416 | 9.62 | |||
9 | E | 261 | 241 | 0.63 | |||
9 | E | 261 | 241 | 0.63 |
A | B | C |
---|---|---|
0.10443 | 0.10443 | 0.07264 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 0.275 |
F2 | 0.000 | 0.000 | -1.429 |
F3 | 0.000 | 1.748 | 0.090 |
F4 | -1.748 | 0.000 | 0.090 |
F5 | 0.000 | -1.748 | 0.090 |
F6 | 1.748 | 0.000 | 0.090 |
Br1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
Br1 | 1.7044 | 1.7573 | 1.7573 | 1.7573 | 1.7573 | F2 | 1.7044 | 2.3158 | 2.3158 | 2.3158 | 2.3158 | F3 | 1.7573 | 2.3158 | 2.4714 | 3.4951 | 2.4714 | F4 | 1.7573 | 2.3158 | 2.4714 | 2.4714 | 3.4951 | F5 | 1.7573 | 2.3158 | 3.4951 | 2.4714 | 2.4714 | F6 | 1.7573 | 2.3158 | 2.4714 | 3.4951 | 2.4714 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Br1 | F3 | 83.961 | F2 | Br1 | F4 | 83.961 | |
F2 | Br1 | F5 | 83.961 | F2 | Br1 | F6 | 83.961 | |
F3 | Br1 | F4 | 89.366 | F3 | Br1 | F5 | 167.921 | |
F3 | Br1 | F6 | 89.366 | F4 | Br1 | F5 | 89.366 | |
F4 | Br1 | F6 | 167.921 | F5 | Br1 | F6 | 89.366 |