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All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: QCISD(T)/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)/cc-pVDZ
 hartrees
Energy at 0K-5742.312269
Energy at 298.15K 
HF Energy-5741.540629
Nuclear repulsion energy726.005259
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)/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' 1113 1060        
2 A' 808 771        
3 A' 454 433        
4 A' 336 320        
5 A' 269 257        
6 A' 154 147        
7 A" 754 719        
8 A" 306 292        
9 A" 199 190        

Unscaled Zero Point Vibrational Energy (zpe) 2196.7 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 2093.7 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 QCISD(T)/cc-pVDZ
ABC
0.06239 0.03554 0.02743

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.134 0.517 0.000
F2 -1.261 1.257 0.000
Cl3 1.268 1.616 0.000
Br4 -0.134 -0.598 1.610
Br5 -0.134 -0.598 -1.610

Atom - Atom Distances (Å)
  C1 F2 Cl3 Br4 Br5
C11.34841.78161.95861.9586
F21.34842.55472.70262.7026
Cl31.78162.55473.07593.0759
Br41.95862.70263.07593.2208
Br51.95862.70263.07593.2208

picture of dibromochlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 108.619 F2 C1 Br4 108.202
F2 C1 Br5 108.202 Cl3 C1 Br4 110.559
Cl3 C1 Br5 110.559 Br4 C1 Br5 110.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability