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 | -5742.408979 |
Energy at 298.15K | |
HF Energy | -5741.562619 |
Nuclear repulsion energy | 726.413940 |
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' | 1109 | 1084 | ||||
2 | A' | 827 | 808 | ||||
3 | A' | 460 | 449 | ||||
4 | A' | 337 | 329 | ||||
5 | A' | 269 | 263 | ||||
6 | A' | 167 | 163 | ||||
7 | A" | 744 | 727 | ||||
8 | A" | 303 | 296 | ||||
9 | A" | 201 | 196 |
A | B | C |
---|---|---|
0.06227 | 0.03564 | 0.02753 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.130 | 0.507 | 0.000 |
F2 | -1.281 | 1.252 | 0.000 |
Cl3 | 1.258 | 1.624 | 0.000 |
Br4 | -0.130 | -0.599 | 1.606 |
Br5 | -0.130 | -0.599 | -1.606 |
C1 | F2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3717 | 1.7813 | 1.9502 | 1.9502 | F2 | 1.3717 | 2.5662 | 2.7079 | 2.7079 | Cl3 | 1.7813 | 2.5662 | 3.0735 | 3.0735 | Br4 | 1.9502 | 2.7079 | 3.0735 | 3.2130 | Br5 | 1.9502 | 2.7079 | 3.0735 | 3.2130 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.256 | F2 | C1 | Br4 | 107.940 | |
F2 | C1 | Br5 | 107.940 | Cl3 | C1 | Br4 | 110.825 | |
Cl3 | C1 | Br5 | 110.825 | Br4 | C1 | Br5 | 110.926 |