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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-5283.256747
Energy at 298.15K 
HF Energy-5282.638195
Nuclear repulsion energy481.141785
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 CCD/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 A' 3211 3067 4.08      
2 A' 1377 1315 25.06      
3 A' 1149 1098 178.67      
4 A' 641 612 20.86      
5 A' 369 353 0.43      
6 A' 176 169 0.01      
7 A" 1249 1193 101.33      
8 A" 750 716 162.83      
9 A" 310 296 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 4615.7 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 4408.5 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 CCD/6-311G**
ABC
0.18510 0.04063 0.03404

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.102 0.780 0.000
H2 -1.007 1.380 0.000
F3 0.974 1.587 0.000
Br4 -0.102 -0.291 1.611
Br5 -0.102 -0.291 -1.611

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08581.34531.93401.9340
H21.08581.99182.49102.4910
F31.34531.99182.69772.6977
Br41.93402.49102.69773.2216
Br51.93402.49102.69773.2216

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.573 H2 C1 Br4 107.820
H2 C1 Br5 107.820 F3 C1 Br4 109.389
F3 C1 Br5 109.389 Br4 C1 Br5 112.791
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability