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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: QCISD(T)/daug-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 QCISD(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-5283.345358
Energy at 298.15K 
HF Energy-5282.658766
Nuclear repulsion energy478.866669
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 QCISD(T)/daug-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' 3160 3160        
2 A' 1298 1298        
3 A' 1047 1047        
4 A' 624 624        
5 A' 358 358        
6 A' 173 173        
7 A" 1196 1196        
8 A" 719 719        
9 A" 298 298        

Unscaled Zero Point Vibrational Energy (zpe) 4436.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4436.3 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 QCISD(T)/daug-cc-pVDZ
ABC
0.18140 0.04045 0.03382

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.106 0.785 0.000
H2 -1.009 1.408 0.000
F3 1.007 1.590 0.000
Br4 -0.106 -0.292 1.614
Br5 -0.106 -0.292 -1.614

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.09731.37341.94021.9402
H21.09732.02412.51222.5122
F31.37342.02412.71742.7174
Br41.94022.51222.71743.2278
Br51.94022.51222.71743.2278

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.505 H2 C1 Br4 108.380
H2 C1 Br5 108.380 F3 C1 Br4 108.983
F3 C1 Br5 108.983 Br4 C1 Br5 112.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability