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 | -5742.891142 |
Energy at 298.15K | |
HF Energy | -5741.762057 |
Nuclear repulsion energy | 732.600953 |
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 | 1056 | ||||
2 | A' | 820 | 778 | ||||
3 | A' | 467 | 443 | ||||
4 | A' | 347 | 329 | ||||
5 | A' | 270 | 256 | ||||
6 | A' | 163 | 154 | ||||
7 | A" | 773 | 733 | ||||
8 | A" | 314 | 298 | ||||
9 | A" | 197 | 187 |
A | B | C |
---|---|---|
0.06341 | 0.03623 | 0.02796 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.133 | 0.510 | 0.000 |
F2 | -1.253 | 1.248 | 0.000 |
Cl3 | 1.260 | 1.601 | 0.000 |
Br4 | -0.133 | -0.593 | 1.594 |
Br5 | -0.133 | -0.593 | -1.594 |
C1 | F2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3412 | 1.7697 | 1.9384 | 1.9384 | F2 | 1.3412 | 2.5374 | 2.6805 | 2.6805 | Cl3 | 1.7697 | 2.5374 | 3.0487 | 3.0487 | Br4 | 1.9384 | 2.6805 | 3.0487 | 3.1886 | Br5 | 1.9384 | 2.6805 | 3.0487 | 3.1886 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.520 | F2 | C1 | Br4 | 108.256 | |
F2 | C1 | Br5 | 108.256 | Cl3 | C1 | Br4 | 110.526 | |
Cl3 | C1 | Br5 | 110.526 | Br4 | C1 | Br5 | 110.671 |