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All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-5742.582247
Energy at 298.15K 
HF Energy-5741.644164
Nuclear repulsion energy730.522603
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 MP3/TZVP
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' 1154 1079 185.38      
2 A' 846 791 206.14      
3 A' 477 446 1.08      
4 A' 356 333 0.03      
5 A' 274 256 0.20      
6 A' 165 154 0.06      
7 A" 789 738 215.78      
8 A" 321 300 0.02      
9 A" 202 188 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 2291.5 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 2143.0 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 MP3/TZVP
ABC
0.06318 0.03601 0.02770

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.131 0.509 0.000
F2 -1.251 1.234 0.000
Cl3 1.249 1.621 0.000
Br4 -0.131 -0.596 1.602
Br5 -0.131 -0.596 -1.602

Atom - Atom Distances (Å)
  C1 F2 Cl3 Br4 Br5
C11.33371.77191.94621.9462
F21.33372.53002.67732.6773
Cl31.77192.53003.06323.0632
Br41.94622.67733.06323.2038
Br51.94622.67733.06323.2038

picture of dibromochlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 108.278 F2 C1 Br4 107.963
F2 C1 Br5 107.963 Cl3 C1 Br4 110.862
Cl3 C1 Br5 110.862 Br4 C1 Br5 110.787
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability