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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -7847.670411 |
Energy at 298.15K | -7847.679343 |
HF Energy | -7846.930411 |
Nuclear repulsion energy | 989.793810 |
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 | 1123 | 1050 | 143.61 | |||
2 | A1 | 402 | 376 | 0.42 | |||
3 | A1 | 226 | 212 | 0.16 | |||
4 | E | 755 | 705 | 190.79 | |||
4 | E | 755 | 705 | 190.79 | |||
5 | E | 309 | 289 | 0.00 | |||
5 | E | 309 | 289 | 0.00 | |||
6 | E | 159 | 149 | 0.02 | |||
6 | E | 159 | 149 | 0.02 |
A | B | C |
---|---|---|
0.03583 | 0.03583 | 0.02107 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.437 |
F2 | 0.000 | 0.000 | 1.786 |
Br3 | 0.000 | 1.838 | -0.178 |
Br4 | 1.592 | -0.919 | -0.178 |
Br5 | -1.592 | -0.919 | -0.178 |
C1 | F2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3495 | 1.9384 | 1.9384 | 1.9384 | F2 | 1.3495 | 2.6903 | 2.6903 | 2.6903 | Br3 | 1.9384 | 2.6903 | 3.1841 | 3.1841 | Br4 | 1.9384 | 2.6903 | 3.1841 | 3.1841 | Br5 | 1.9384 | 2.6903 | 3.1841 | 3.1841 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 108.488 | F2 | C1 | Br4 | 108.488 | |
F2 | C1 | Br5 | 108.488 | Br3 | C1 | Br4 | 110.436 | |
Br3 | C1 | Br5 | 110.436 | Br4 | C1 | Br5 | 110.436 |