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All results from a given calculation for CHBr2F (dibromofluoromethane)

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 CS 1A'
Energy calculated at MP3=FULL/6-311G**
 hartrees
Energy at 0K-5283.990568
Energy at 298.15K 
HF Energy-5282.638392
Nuclear repulsion energy481.781999
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 A' 3244 3244 3.26      
2 A' 1383 1383 24.96      
3 A' 1160 1160 182.43      
4 A' 643 643 21.35      
5 A' 371 371 0.44      
6 A' 177 177 0.01      
7 A" 1253 1253 102.00      
8 A" 750 750 168.99      
9 A" 312 312 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 4646.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4646.0 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
0.18582 0.04072 0.03412

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.102 0.779 0.000
H2 -1.006 1.376 0.000
F3 0.972 1.584 0.000
Br4 -0.102 -0.290 1.609
Br5 -0.102 -0.290 -1.609

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08321.34151.93201.9320
H21.08321.98802.48652.4865
F31.34151.98802.69322.6932
Br41.93202.48652.69323.2182
Br51.93202.48652.69323.2182

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.686 H2 C1 Br4 107.763
H2 C1 Br5 107.763 F3 C1 Br4 109.391
F3 C1 Br5 109.391 Br4 C1 Br5 112.792
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability