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 | -7847.720356 |
Energy at 298.15K | -7847.729212 |
HF Energy | -7846.929559 |
Nuclear repulsion energy | 984.223553 |
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 | 1104 | 1061 | ||||
2 | A1 | 391 | 376 | ||||
3 | A1 | 221 | 213 | ||||
4 | E | 736 | 708 | ||||
4 | E | 736 | 708 | ||||
5 | E | 302 | 290 | ||||
5 | E | 302 | 290 | ||||
6 | E | 156 | 150 | ||||
6 | E | 156 | 150 |
A | B | C |
---|---|---|
0.03543 | 0.03543 | 0.02083 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.440 |
F2 | 0.000 | 0.000 | 1.795 |
Br3 | 0.000 | 1.849 | -0.179 |
Br4 | 1.601 | -0.924 | -0.179 |
Br5 | -1.601 | -0.924 | -0.179 |
C1 | F2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3546 | 1.9499 | 1.9499 | 1.9499 | F2 | 1.3546 | 2.7046 | 2.7046 | 2.7046 | Br3 | 1.9499 | 2.7046 | 3.2025 | 3.2025 | Br4 | 1.9499 | 2.7046 | 3.2025 | 3.2025 | Br5 | 1.9499 | 2.7046 | 3.2025 | 3.2025 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 108.517 | F2 | C1 | Br4 | 108.517 | |
F2 | C1 | Br5 | 108.517 | Br3 | C1 | Br4 | 110.408 | |
Br3 | C1 | Br5 | 110.408 | Br4 | C1 | Br5 | 110.408 |