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All results from a given calculation for CHFClBr (fluorochlorobromomethane)

using model chemistry: CCSD(T)=FULL/TZVP

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)=FULL/TZVP
 hartrees
Energy at 0K-3170.712703
Energy at 298.15K-3170.717395
HF Energy-3169.837022
Nuclear repulsion energy319.914406
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)=FULL/TZVP
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 3190 3050        
2 A 1361 1301        
3 A 1262 1207        
4 A 1109 1060        
5 A 795 760        
6 A 662 632        
7 A 429 410        
8 A 317 303        
9 A 225 215        

Unscaled Zero Point Vibrational Energy (zpe) 4674.8 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 4469.1 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)=FULL/TZVP
ABC
0.21465 0.06602 0.05212

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.573 0.459 0.412
Br2 -1.212 -0.187 -0.028
Cl3 1.843 -0.683 -0.067
F4 0.781 1.644 -0.202
H5 0.614 0.598 1.487

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 H5
C11.94911.77451.35081.0842
Br21.94913.09562.71152.4991
Cl31.77453.09562.56212.3599
F41.35082.71152.56211.9942
H51.08422.49912.35991.9942

picture of fluorochlorobromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 112.391 Br2 C1 F4 109.163
Br2 C1 H5 107.498 Cl3 C1 F4 109.381
Cl3 C1 H5 108.879 F4 C1 H5 109.480
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability