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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-5278.237922
Energy at 298.15K 
HF Energy-5277.678623
Nuclear repulsion energy481.433903
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 MP3/6-31+G**
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' 3281 3053 0.01      
2 A' 1357 1262 19.75      
3 A' 1120 1042 175.33      
4 A' 638 594 22.75      
5 A' 364 339 0.30      
6 A' 179 166 0.00      
7 A" 1255 1168 92.46      
8 A" 729 679 164.14      
9 A" 305 283 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 4613.3 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4292.7 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 MP3/6-31+G**
ABC
0.18256 0.04098 0.03423

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.106 0.792 0.000
H2 -0.991 1.412 0.000
F3 1.002 1.582 0.000
Br4 -0.106 -0.292 1.603
Br5 -0.106 -0.292 -1.603

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08121.36031.93541.9354
H21.08122.00042.50172.5017
F31.36032.00042.70342.7034
Br41.93542.50172.70343.2068
Br51.93542.50172.70343.2068

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.506 H2 C1 Br4 108.733
H2 C1 Br5 108.733 F3 C1 Br4 108.979
F3 C1 Br5 108.979 Br4 C1 Br5 111.886
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability