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All results from a given calculation for CFBr3 (fluorotribromomethane)

using model chemistry: QCISD/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/TZVP
 hartrees
Energy at 0K-7855.574966
Energy at 298.15K-7855.583912
HF Energy-7854.546717
Nuclear repulsion energy985.514675
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/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 1119 1069 171.95      
2 A1 406 388 0.17      
3 A1 222 212 0.28      
4 E 770 735 185.63      
4 E 770 735 185.62      
5 E 315 301 0.03      
5 E 315 301 0.03      
6 E 151 145 0.05      
6 E 151 145 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 2108.6 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 2014.4 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/TZVP
ABC
0.03554 0.03554 0.02079

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.427
F2 0.000 0.000 1.769
Br3 0.000 1.851 -0.176
Br4 1.603 -0.925 -0.176
Br5 -1.603 -0.925 -0.176

Atom - Atom Distances (Å)
  C1 F2 Br3 Br4 Br5
C11.34131.94661.94661.9466
F21.34132.68452.68452.6845
Br31.94662.68453.20563.2056
Br41.94662.68453.20563.2056
Br51.94662.68453.20563.2056

picture of fluorotribromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Br3 108.051 F2 C1 Br4 108.051
F2 C1 Br5 108.051 Br3 C1 Br4 110.853
Br3 C1 Br5 110.853 Br4 C1 Br5 110.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability