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All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-5742.309351
Energy at 298.15K 
HF Energy-5741.541652
Nuclear repulsion energy730.374382
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/6-311G*
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' 1131 1082 178.41      
2 A' 846 810 223.65      
3 A' 475 455 1.08      
4 A' 354 338 0.03      
5 A' 277 265 0.21      
6 A' 167 160 0.05      
7 A" 785 751 219.93      
8 A" 318 304 0.01      
9 A" 206 197 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 2278.1 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2181.0 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/6-311G*
ABC
0.06332 0.03592 0.02770

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.129 0.508 0.000
F2 -1.257 1.233 0.000
Cl3 1.243 1.619 0.000
Br4 -0.129 -0.595 1.604
Br5 -0.129 -0.595 -1.604

Atom - Atom Distances (Å)
  C1 F2 Cl3 Br4 Br5
C11.34131.76581.94651.9465
F21.34132.53022.68112.6811
Cl31.76582.53023.05923.0592
Br41.94652.68113.05923.2071
Br51.94652.68113.05923.2071

picture of dibromochlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 108.271 F2 C1 Br4 107.850
F2 C1 Br5 107.850 Cl3 C1 Br4 110.897
Cl3 C1 Br5 110.897 Br4 C1 Br5 110.938
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability