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 | -5743.035276 |
Energy at 298.15K | |
HF Energy | -5741.762362 |
Nuclear repulsion energy | 735.048267 |
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' | 1120 | 1073 | ||||
2 | A' | 826 | 792 | ||||
3 | A' | 471 | 451 | ||||
4 | A' | 349 | 335 | ||||
5 | A' | 272 | 261 | ||||
6 | A' | 164 | 157 | ||||
7 | A" | 777 | 744 | ||||
8 | A" | 316 | 303 | ||||
9 | A" | 199 | 191 |
A | B | C |
---|---|---|
0.06377 | 0.03650 | 0.02816 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.133 | 0.509 | 0.000 |
F2 | -1.249 | 1.246 | 0.000 |
Cl3 | 1.256 | 1.595 | 0.000 |
Br4 | -0.133 | -0.591 | 1.588 |
Br5 | -0.133 | -0.591 | -1.588 |
C1 | F2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3378 | 1.7635 | 1.9321 | 1.9321 | F2 | 1.3378 | 2.5298 | 2.6731 | 2.6731 | Cl3 | 1.7635 | 2.5298 | 3.0387 | 3.0387 | Br4 | 1.9321 | 2.6731 | 3.0387 | 3.1763 | Br5 | 1.9321 | 2.6731 | 3.0387 | 3.1763 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.540 | F2 | C1 | Br4 | 108.291 | |
F2 | C1 | Br5 | 108.291 | Cl3 | C1 | Br4 | 110.537 | |
Cl3 | C1 | Br5 | 110.537 | Br4 | C1 | Br5 | 110.563 |