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All results from a given calculation for CFBr3 (fluorotribromomethane)

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 C3V 1A1
Energy calculated at CCSD(T)/6-31G**
 hartrees
Energy at 0K-7847.625209
Energy at 298.15K-7847.634088
HF Energy-7846.929533
Nuclear repulsion energy983.055156
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 A1 1122 1064        
2 A1 393 373        
3 A1 221 210        
4 E 741 703        
4 E 741 703        
5 E 303 287        
5 E 303 287        
6 E 156 148        
6 E 156 148        

Unscaled Zero Point Vibrational Energy (zpe) 2067.2 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 1960.7 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
0.03535 0.03535 0.02076

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.440
F2 0.000 0.000 1.792
Br3 0.000 1.852 -0.179
Br4 1.604 -0.926 -0.179
Br5 -1.604 -0.926 -0.179

Atom - Atom Distances (Å)
  C1 F2 Br3 Br4 Br5
C11.35211.95261.95261.9526
F21.35212.70432.70432.7043
Br31.95262.70433.20783.2078
Br41.95262.70433.20783.2078
Br51.95262.70433.20783.2078

picture of fluorotribromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Br3 108.469 F2 C1 Br4 108.469
F2 C1 Br5 108.469 Br3 C1 Br4 110.455
Br3 C1 Br5 110.455 Br4 C1 Br5 110.455
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability