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 | -7855.187762 |
Energy at 298.15K | -7855.196633 |
HF Energy | -7854.418998 |
Nuclear repulsion energy | 979.733105 |
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 | 1090 | 1054 | ||||
2 | A1 | 394 | 381 | ||||
3 | A1 | 218 | 211 | ||||
4 | E | 736 | 711 | ||||
4 | E | 736 | 711 | ||||
5 | E | 305 | 295 | ||||
5 | E | 305 | 295 | ||||
6 | E | 150 | 145 | ||||
6 | E | 150 | 145 |
A | B | C |
---|---|---|
0.03511 | 0.03511 | 0.02058 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.436 |
F2 | 0.000 | 0.000 | 1.789 |
Br3 | 0.000 | 1.860 | -0.178 |
Br4 | 1.611 | -0.930 | -0.178 |
Br5 | -1.611 | -0.930 | -0.178 |
C1 | F2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3527 | 1.9588 | 1.9588 | 1.9588 | F2 | 1.3527 | 2.7073 | 2.7073 | 2.7073 | Br3 | 1.9588 | 2.7073 | 3.2214 | 3.2214 | Br4 | 1.9588 | 2.7073 | 3.2214 | 3.2214 | Br5 | 1.9588 | 2.7073 | 3.2214 | 3.2214 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 108.287 | F2 | C1 | Br4 | 108.287 | |
F2 | C1 | Br5 | 108.287 | Br3 | C1 | Br4 | 110.629 | |
Br3 | C1 | Br5 | 110.629 | Br4 | C1 | Br5 | 110.629 |