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 | -3629.462249 |
Energy at 298.15K | -3629.465975 |
HF Energy | -3628.681571 |
Nuclear repulsion energy | 524.245836 |
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' | 1143 | 1143 | 188.86 | |||
2 | A' | 834 | 834 | 247.20 | |||
3 | A' | 516 | 516 | 1.85 | |||
4 | A' | 350 | 350 | 0.04 | |||
5 | A' | 315 | 315 | 0.11 | |||
6 | A' | 229 | 229 | 0.14 | |||
7 | A" | 883 | 883 | 240.82 | |||
8 | A" | 408 | 408 | 0.15 | |||
9 | A" | 213 | 213 | 0.04 |
A | B | C |
---|---|---|
0.08099 | 0.04950 | 0.03935 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.529 | 0.122 | 0.000 |
Br2 | -1.407 | 0.332 | 0.000 |
F3 | 1.071 | 1.347 | 0.000 |
Cl4 | 1.071 | -0.720 | 1.455 |
Cl5 | 1.071 | -0.720 | -1.455 |
C1 | Br2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.9468 | 1.3398 | 1.7660 | 1.7660 | Br2 | 1.9468 | 2.6779 | 3.0595 | 3.0595 | F3 | 1.3398 | 2.6779 | 2.5276 | 2.5276 | Cl4 | 1.7660 | 3.0595 | 2.5276 | 2.9093 | Cl5 | 1.7660 | 3.0595 | 2.5276 | 2.9093 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | F3 | 107.703 | Br2 | C1 | Cl4 | 110.888 | |
Br2 | C1 | Cl5 | 110.888 | F3 | C1 | Cl4 | 108.157 | |
F3 | C1 | Cl5 | 108.157 | Cl4 | C1 | Cl5 | 110.912 |