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 | -7817.955295 |
Energy at 298.15K | -7817.964165 |
HF Energy | -7817.327334 |
Nuclear repulsion energy | 985.099135 |
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 | 1121 | 1072 | 83.82 | |||
2 | A1 | 400 | 382 | 0.37 | |||
3 | A1 | 217 | 208 | 0.00 | |||
4 | E | 771 | 737 | 161.05 | |||
4 | E | 771 | 737 | 161.04 | |||
5 | E | 293 | 281 | 0.88 | |||
5 | E | 293 | 281 | 0.88 | |||
6 | E | 153 | 146 | 0.01 | |||
6 | E | 153 | 146 | 0.01 |
A | B | C |
---|---|---|
0.03547 | 0.03547 | 0.02103 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.451 |
F2 | 0.000 | 0.000 | 1.837 |
Br3 | 0.000 | 1.840 | -0.183 |
Br4 | 1.594 | -0.920 | -0.183 |
Br5 | -1.594 | -0.920 | -0.183 |
C1 | F2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3853 | 1.9465 | 1.9465 | 1.9465 | F2 | 1.3853 | 2.7324 | 2.7324 | 2.7324 | Br3 | 1.9465 | 2.7324 | 3.1871 | 3.1871 | Br4 | 1.9465 | 2.7324 | 3.1871 | 3.1871 | Br5 | 1.9465 | 2.7324 | 3.1871 | 3.1871 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 109.029 | F2 | C1 | Br4 | 109.029 | |
F2 | C1 | Br5 | 109.029 | Br3 | C1 | Br4 | 109.910 | |
Br3 | C1 | Br5 | 109.910 | Br4 | C1 | Br5 | 109.910 |