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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -5742.597200 |
Energy at 298.15K | |
HF Energy | -5741.643794 |
Nuclear repulsion energy | 729.341629 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 1123 | 1073 | 182.48 | |||
2 | A' | 839 | 802 | 204.45 | |||
3 | A' | 472 | 451 | 1.06 | |||
4 | A' | 352 | 336 | 0.03 | |||
5 | A' | 272 | 260 | 0.20 | |||
6 | A' | 164 | 156 | 0.07 | |||
7 | A" | 783 | 748 | 214.78 | |||
8 | A" | 317 | 303 | 0.02 | |||
9 | A" | 200 | 191 | 0.05 |
A | B | C |
---|---|---|
0.06295 | 0.03589 | 0.02763 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.131 | 0.509 | 0.000 |
F2 | -1.257 | 1.238 | 0.000 |
Cl3 | 1.250 | 1.623 | 0.000 |
Br4 | -0.131 | -0.597 | 1.604 |
Br5 | -0.131 | -0.597 | -1.604 |
C1 | F2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3415 | 1.7739 | 1.9482 | 1.9482 | F2 | 1.3415 | 2.5370 | 2.6845 | 2.6845 | Cl3 | 1.7739 | 2.5370 | 3.0668 | 3.0668 | Br4 | 1.9482 | 2.6845 | 3.0668 | 3.2077 | Br5 | 1.9482 | 2.6845 | 3.0668 | 3.2077 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.241 | F2 | C1 | Br4 | 107.952 | |
F2 | C1 | Br5 | 107.952 | Cl3 | C1 | Br4 | 110.874 | |
Cl3 | C1 | Br5 | 110.874 | Br4 | C1 | Br5 | 110.820 |