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 | -7855.606336 |
Energy at 298.15K | -7855.615224 |
HF Energy | -7854.546253 |
Nuclear repulsion energy | 982.554279 |
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 | 1092 | 1052 | ||||
2 | A1 | 398 | 383 | ||||
3 | A1 | 217 | 209 | ||||
4 | E | 747 | 720 | ||||
4 | E | 747 | 720 | ||||
5 | E | 309 | 298 | ||||
5 | E | 309 | 298 | ||||
6 | E | 148 | 143 | ||||
6 | E | 148 | 143 |
A | B | C |
---|---|---|
0.03532 | 0.03532 | 0.02066 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.429 |
F2 | 0.000 | 0.000 | 1.774 |
Br3 | 0.000 | 1.856 | -0.177 |
Br4 | 1.608 | -0.928 | -0.177 |
Br5 | -1.608 | -0.928 | -0.177 |
C1 | F2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3457 | 1.9525 | 1.9525 | 1.9525 | F2 | 1.3457 | 2.6929 | 2.6929 | 2.6929 | Br3 | 1.9525 | 2.6929 | 3.2152 | 3.2152 | Br4 | 1.9525 | 2.6929 | 3.2152 | 3.2152 | Br5 | 1.9525 | 2.6929 | 3.2152 | 3.2152 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 108.058 | F2 | C1 | Br4 | 108.058 | |
F2 | C1 | Br5 | 108.058 | Br3 | C1 | Br4 | 110.846 | |
Br3 | C1 | Br5 | 110.846 | Br4 | C1 | Br5 | 110.846 |