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 | -5737.238875 |
Energy at 298.15K | |
HF Energy | -5736.522551 |
Nuclear repulsion energy | 728.145070 |
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' | 1129 | 1071 | ||||
2 | A' | 837 | 794 | ||||
3 | A' | 465 | 441 | ||||
4 | A' | 340 | 322 | ||||
5 | A' | 271 | 257 | ||||
6 | A' | 168 | 159 | ||||
7 | A" | 752 | 714 | ||||
8 | A" | 305 | 289 | ||||
9 | A" | 202 | 192 |
A | B | C |
---|---|---|
0.06256 | 0.03585 | 0.02762 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.128 | 0.523 | 0.000 |
F2 | -1.272 | 1.246 | 0.000 |
Cl3 | 1.246 | 1.625 | 0.000 |
Br4 | -0.128 | -0.600 | 1.603 |
Br5 | -0.128 | -0.600 | -1.603 |
C1 | F2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3529 | 1.7618 | 1.9571 | 1.9571 | F2 | 1.3529 | 2.5462 | 2.6991 | 2.6991 | Cl3 | 1.7618 | 2.5462 | 3.0674 | 3.0674 | Br4 | 1.9571 | 2.6991 | 3.0674 | 3.2058 | Br5 | 1.9571 | 2.6991 | 3.0674 | 3.2058 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.964 | F2 | C1 | Br4 | 107.863 | |
F2 | C1 | Br5 | 107.863 | Cl3 | C1 | Br4 | 111.031 | |
Cl3 | C1 | Br5 | 111.031 | Br4 | C1 | Br5 | 109.975 |