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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-5283.265701
Energy at 298.15K 
HF Energy-5282.637275
Nuclear repulsion energy477.622747
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 MP4/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 A' 3156 3052        
2 A' 1317 1273        
3 A' 1106 1069        
4 A' 620 599        
5 A' 355 344        
6 A' 171 166        
7 A" 1192 1153        
8 A" 708 684        
9 A" 296 286        

Unscaled Zero Point Vibrational Energy (zpe) 4460.2 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 4312.5 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 MP4/cc-pVDZ
ABC
0.18046 0.04023 0.03361

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.103 0.794 0.000
H2 -1.027 1.392 0.000
F3 0.981 1.609 0.000
Br4 -0.103 -0.295 1.619
Br5 -0.103 -0.295 -1.619

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.10081.35621.95061.9506
H21.10082.01952.51362.5136
F31.35622.01952.72382.7238
Br41.95062.51362.72383.2375
Br51.95062.51362.72383.2375

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.126 H2 C1 Br4 107.644
H2 C1 Br5 107.644 F3 C1 Br4 109.606
F3 C1 Br5 109.606 Br4 C1 Br5 112.171
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability