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 | -5742.624759 |
Energy at 298.15K | |
HF Energy | -5741.643431 |
Nuclear repulsion energy | 727.405534 |
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' | 1104 | 1062 | ||||
2 | A' | 819 | 788 | ||||
3 | A' | 463 | 446 | ||||
4 | A' | 346 | 333 | ||||
5 | A' | 268 | 258 | ||||
6 | A' | 159 | 153 | ||||
7 | A" | 761 | 733 | ||||
8 | A" | 311 | 299 | ||||
9 | A" | 197 | 189 |
A | B | C |
---|---|---|
0.06260 | 0.03571 | 0.02748 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.131 | 0.512 | 0.000 |
F2 | -1.260 | 1.241 | 0.000 |
Cl3 | 1.254 | 1.627 | 0.000 |
Br4 | -0.131 | -0.599 | 1.608 |
Br5 | -0.131 | -0.599 | -1.608 |
C1 | F2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3439 | 1.7784 | 1.9541 | 1.9541 | F2 | 1.3439 | 2.5440 | 2.6914 | 2.6914 | Cl3 | 1.7784 | 2.5440 | 3.0752 | 3.0752 | Br4 | 1.9541 | 2.6914 | 3.0752 | 3.2157 | Br5 | 1.9541 | 2.6914 | 3.0752 | 3.2157 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Cl3 | 108.332 | F2 | C1 | Br4 | 107.956 | |
F2 | C1 | Br5 | 107.956 | Cl3 | C1 | Br4 | 110.869 | |
Cl3 | C1 | Br5 | 110.869 | Br4 | C1 | Br5 | 110.735 |