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All results from a given calculation for CFBr3 (fluorotribromomethane)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B2PLYP=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-7858.966684
Energy at 298.15K-7858.975563
HF Energy-7858.696836
Nuclear repulsion energy983.943511
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 B2PLYP=FULL/aug-cc-pVDZ
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 1045 1005 145.29      
2 A1 399 383 0.03      
3 A1 221 212 0.50      
4 E 733 705 191.94      
4 E 733 705 191.76      
5 E 305 294 0.06      
5 E 305 294 0.06      
6 E 150 145 0.07      
6 E 150 145 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 2020.7 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 1943.5 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 B2PLYP=FULL/aug-cc-pVDZ
ABC
0.03542 0.03542 0.02076

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

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 1.782
Br3 0.000 1.852 -0.177
Br4 1.604 -0.926 -0.177
Br5 -1.604 -0.926 -0.177

Atom - Atom Distances (Å)
  C1 F2 Br3 Br4 Br5
C11.35481.94811.94811.9481
F21.35482.69592.69592.6959
Br31.94812.69593.20793.2079
Br41.94812.69593.20793.2079
Br51.94812.69593.20793.2079

picture of fluorotribromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Br3 108.068 F2 C1 Br4 108.068
F2 C1 Br5 108.068 Br3 C1 Br4 110.838
Br3 C1 Br5 110.838 Br4 C1 Br5 110.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability