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All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: CCSD(T)/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)/6-31G**
 hartrees
Energy at 0K-3167.831021
Energy at 298.15K-3167.835702
HF Energy-3167.234973
Nuclear repulsion energy320.044850
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 CCSD(T)/6-31G**
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 3221 3056        
2 A 1365 1295        
3 A 1268 1203        
4 A 1132 1074        
5 A 807 766        
6 A 659 626        
7 A 426 404        
8 A 311 295        
9 A 230 218        

Unscaled Zero Point Vibrational Energy (zpe) 4709.9 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 4467.3 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 CCSD(T)/6-31G**
ABC
0.21351 0.06636 0.05230

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.583 0.457 0.419
Br2 -1.210 -0.185 -0.029
Cl3 1.833 -0.688 -0.069
F4 0.787 1.647 -0.204
H5 0.617 0.590 1.495

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 H5
C11.95561.76391.35871.0850
Br21.95563.08452.71512.5021
Cl31.76393.08452.56232.3574
F41.35872.71512.56232.0076
H51.08502.50212.35742.0076

picture of fluorochlorobromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 111.945 Br2 C1 F4 108.670
Br2 C1 H5 107.255 Cl3 C1 F4 109.604
Cl3 C1 H5 109.359 F4 C1 H5 109.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability