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All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: QCISD(T)/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-5742.891142
Energy at 298.15K 
HF Energy-5741.762057
Nuclear repulsion energy732.600953
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-pVTZ
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 1056        
2 A' 820 778        
3 A' 467 443        
4 A' 347 329        
5 A' 270 256        
6 A' 163 154        
7 A" 773 733        
8 A" 314 298        
9 A" 197 187        

Unscaled Zero Point Vibrational Energy (zpe) 2231.3 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2116.7 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-pVTZ
ABC
0.06341 0.03623 0.02796

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.133 0.510 0.000
F2 -1.253 1.248 0.000
Cl3 1.260 1.601 0.000
Br4 -0.133 -0.593 1.594
Br5 -0.133 -0.593 -1.594

Atom - Atom Distances (Å)
  C1 F2 Cl3 Br4 Br5
C11.34121.76971.93841.9384
F21.34122.53742.68052.6805
Cl31.76972.53743.04873.0487
Br41.93842.68053.04873.1886
Br51.93842.68053.04873.1886

picture of dibromochlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 108.520 F2 C1 Br4 108.256
F2 C1 Br5 108.256 Cl3 C1 Br4 110.526
Cl3 C1 Br5 110.526 Br4 C1 Br5 110.671
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability