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All results from a given calculation for CFBr3 (fluorotribromomethane)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-7847.579099
Energy at 298.15K-7847.588005
HF Energy-7846.930110
Nuclear repulsion energy987.123165
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 MP2/6-31G*
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 1121 1057 144.33      
2 A1 400 377 0.43      
3 A1 225 212 0.16      
4 E 751 708 191.39      
4 E 751 708 191.39      
5 E 307 289 0.00      
5 E 307 289 0.00      
6 E 158 149 0.02      
6 E 158 149 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 2088.9 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1969.8 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 MP2/6-31G*
ABC
0.03564 0.03564 0.02095

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.438
F2 0.000 0.000 1.789
Br3 0.000 1.844 -0.178
Br4 1.597 -0.922 -0.178
Br5 -1.597 -0.922 -0.178

Atom - Atom Distances (Å)
  C1 F2 Br3 Br4 Br5
C11.35101.94391.94391.9439
F21.35102.69602.69602.6960
Br31.94392.69603.19343.1934
Br41.94392.69603.19343.1934
Br51.94392.69603.19343.1934

picture of fluorotribromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Br3 108.475 F2 C1 Br4 108.475
F2 C1 Br5 108.475 Br3 C1 Br4 110.449
Br3 C1 Br5 110.449 Br4 C1 Br5 110.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability