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 | -5742.312269 |
Energy at 298.15K | |
HF Energy | -5741.540629 |
Nuclear repulsion energy | 726.005259 |
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' | 1113 | 1060 | ||||
2 | A' | 808 | 771 | ||||
3 | A' | 454 | 433 | ||||
4 | A' | 336 | 320 | ||||
5 | A' | 269 | 257 | ||||
6 | A' | 154 | 147 | ||||
7 | A" | 754 | 719 | ||||
8 | A" | 306 | 292 | ||||
9 | A" | 199 | 190 |
A | B | C |
---|---|---|
0.06239 | 0.03554 | 0.02743 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.134 | 0.517 | 0.000 |
F2 | -1.261 | 1.257 | 0.000 |
Cl3 | 1.268 | 1.616 | 0.000 |
Br4 | -0.134 | -0.598 | 1.610 |
Br5 | -0.134 | -0.598 | -1.610 |
C1 | F2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3484 | 1.7816 | 1.9586 | 1.9586 | F2 | 1.3484 | 2.5547 | 2.7026 | 2.7026 | Cl3 | 1.7816 | 2.5547 | 3.0759 | 3.0759 | Br4 | 1.9586 | 2.7026 | 3.0759 | 3.2208 | Br5 | 1.9586 | 2.7026 | 3.0759 | 3.2208 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.619 | F2 | C1 | Br4 | 108.202 | |
F2 | C1 | Br5 | 108.202 | Cl3 | C1 | Br4 | 110.559 | |
Cl3 | C1 | Br5 | 110.559 | Br4 | C1 | Br5 | 110.614 |