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 | -7847.747317 |
Energy at 298.15K | -7847.756290 |
HF Energy | -7846.986115 |
Nuclear repulsion energy | 991.863859 |
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 | 1119 | 1042 | 148.25 | |||
2 | A1 | 406 | 378 | 0.02 | |||
3 | A1 | 228 | 213 | 0.27 | |||
4 | E | 775 | 722 | 166.08 | |||
4 | E | 775 | 722 | 166.08 | |||
5 | E | 315 | 293 | 0.28 | |||
5 | E | 315 | 293 | 0.28 | |||
6 | E | 160 | 149 | 0.03 | |||
6 | E | 160 | 149 | 0.03 |
A | B | C |
---|---|---|
0.03598 | 0.03598 | 0.02116 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.434 |
F2 | 0.000 | 0.000 | 1.785 |
Br3 | 0.000 | 1.834 | -0.178 |
Br4 | 1.588 | -0.917 | -0.178 |
Br5 | -1.588 | -0.917 | -0.178 |
C1 | F2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3507 | 1.9336 | 1.9336 | 1.9336 | F2 | 1.3507 | 2.6863 | 2.6863 | 2.6863 | Br3 | 1.9336 | 2.6863 | 3.1769 | 3.1769 | Br4 | 1.9336 | 2.6863 | 3.1769 | 3.1769 | Br5 | 1.9336 | 2.6863 | 3.1769 | 3.1769 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 108.449 | F2 | C1 | Br4 | 108.449 | |
F2 | C1 | Br5 | 108.449 | Br3 | C1 | Br4 | 110.474 | |
Br3 | C1 | Br5 | 110.474 | Br4 | C1 | Br5 | 110.474 |