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All results from a given calculation for CFBr3 (fluorotribromomethane)

using model chemistry: MP3=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-311G**
 hartrees
Energy at 0K-7856.228500
Energy at 298.15K-7856.237504
HF Energy-7854.402364
Nuclear repulsion energy988.822148
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 MP3=FULL/6-311G**
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 1156 1156 171.88      
2 A1 413 413 0.24      
3 A1 227 227 0.22      
4 E 783 783 190.45      
4 E 783 783 190.44      
5 E 321 321 0.03      
5 E 321 321 0.03      
6 E 156 156 0.03      
6 E 156 156 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 2158.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2158.7 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 MP3=FULL/6-311G**
ABC
0.03578 0.03578 0.02090

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.423
F2 0.000 0.000 1.757
Br3 0.000 1.846 -0.175
Br4 1.598 -0.923 -0.175
Br5 -1.598 -0.923 -0.175

Atom - Atom Distances (Å)
  C1 F2 Br3 Br4 Br5
C11.33331.94011.94011.9401
F21.33332.67142.67142.6714
Br31.94012.67143.19673.1967
Br41.94012.67143.19673.1967
Br51.94012.67143.19673.1967

picture of fluorotribromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Br3 107.956 F2 C1 Br4 107.956
F2 C1 Br5 107.956 Br3 C1 Br4 110.943
Br3 C1 Br5 110.943 Br4 C1 Br5 110.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability