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All results from a given calculation for CFBr3 (fluorotribromomethane)

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 C3V 1A1
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-7855.818439
Energy at 298.15K-7855.827341
HF Energy-7854.546367
Nuclear repulsion energy983.089099
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 A1 1096 1048        
2 A1 399 381        
3 A1 218 208        
4 E 752 719        
4 E 752 719        
5 E 310 297        
5 E 310 297        
6 E 150 143        
6 E 150 143        

Unscaled Zero Point Vibrational Energy (zpe) 2068.0 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 1977.0 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
0.03536 0.03536 0.02068

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.428
F2 0.000 0.000 1.773
Br3 0.000 1.855 -0.176
Br4 1.607 -0.928 -0.176
Br5 -1.607 -0.928 -0.176

Atom - Atom Distances (Å)
  C1 F2 Br3 Br4 Br5
C11.34441.95141.95141.9514
F21.34442.69102.69102.6910
Br31.95142.69103.21363.2136
Br41.95142.69103.21363.2136
Br51.95142.69103.21363.2136

picture of fluorotribromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Br3 108.054 F2 C1 Br4 108.054
F2 C1 Br5 108.054 Br3 C1 Br4 110.851
Br3 C1 Br5 110.851 Br4 C1 Br5 110.851
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability