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All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: CCD/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-3170.373291
Energy at 298.15K-3170.378015
HF Energy-3169.759227
Nuclear repulsion energy320.556652
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-pVDZ
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 3193 3055 6.71      
2 A 1356 1297 23.72      
3 A 1252 1198 79.45      
4 A 1155 1105 188.67      
5 A 815 780 175.67      
6 A 675 646 44.06      
7 A 433 414 1.28      
8 A 322 308 0.17      
9 A 230 220 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 4715.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 4511.4 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-pVDZ
ABC
0.21401 0.06655 0.05242

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.572 0.463 0.412
Br2 -1.207 -0.187 -0.028
Cl3 1.835 -0.685 -0.068
F4 0.779 1.645 -0.203
H5 0.615 0.596 1.500

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 H5
C11.94421.77281.34871.0975
Br21.94423.08292.70772.5034
Cl31.77283.08292.56202.3638
F41.34872.70772.56202.0074
H51.09752.50342.36382.0074

picture of fluorochlorobromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 111.992 Br2 C1 F4 109.295
Br2 C1 H5 107.497 Cl3 C1 F4 109.572
Cl3 C1 H5 108.583 F4 C1 H5 109.865
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability