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All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-3170.755668
Energy at 298.15K-3170.760416
HF Energy-3169.903265
Nuclear repulsion energy323.196852
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3198 2986 1.88      
2 A 1370 1279 15.94      
3 A 1262 1179 70.20      
4 A 1161 1084 176.57      
5 A 824 769 173.19      
6 A 687 641 38.71      
7 A 437 408 0.96      
8 A 326 305 0.24      
9 A 231 215 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 4747.2 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 4432.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/cc-pVTZ
ABC
0.21683 0.06774 0.05330

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.564 0.460 0.409
Br2 -1.196 -0.186 -0.028
Cl3 1.820 -0.680 -0.067
F4 0.771 1.635 -0.201
H5 0.609 0.593 1.482

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 H5
C11.92581.76161.33981.0817
Br21.92583.05642.68642.4786
Cl31.76163.05642.54512.3422
F41.33982.68642.54511.9861
H51.08172.47862.34221.9861

picture of fluorochlorobromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 111.889 Br2 C1 F4 109.388
Br2 C1 H5 107.670 Cl3 C1 F4 109.547
Cl3 C1 H5 108.555 F4 C1 H5 109.755
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability