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All results from a given calculation for CFBr3 (fluorotribromomethane)

using model chemistry: QCISD(T)/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 QCISD(T)/TZVP
 hartrees
Energy at 0K-7855.606336
Energy at 298.15K-7855.615224
HF Energy-7854.546253
Nuclear repulsion energy982.554279
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 QCISD(T)/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 1092 1052        
2 A1 398 383        
3 A1 217 209        
4 E 747 720        
4 E 747 720        
5 E 309 298        
5 E 309 298        
6 E 148 143        
6 E 148 143        

Unscaled Zero Point Vibrational Energy (zpe) 2057.9 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1982.1 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 QCISD(T)/TZVP
ABC
0.03532 0.03532 0.02066

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.429
F2 0.000 0.000 1.774
Br3 0.000 1.856 -0.177
Br4 1.608 -0.928 -0.177
Br5 -1.608 -0.928 -0.177

Atom - Atom Distances (Å)
  C1 F2 Br3 Br4 Br5
C11.34571.95251.95251.9525
F21.34572.69292.69292.6929
Br31.95252.69293.21523.2152
Br41.95252.69293.21523.2152
Br51.95252.69293.21523.2152

picture of fluorotribromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Br3 108.058 F2 C1 Br4 108.058
F2 C1 Br5 108.058 Br3 C1 Br4 110.846
Br3 C1 Br5 110.846 Br4 C1 Br5 110.846
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability