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All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K-0.056639
HF Energy-0.056639
Nuclear repulsion energy123.709211
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 PM6
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' 1162 1235 112.07      
2 A' 792 841 333.74      
3 A' 491 522 14.64      
4 A' 337 358 0.58      
5 A' 255 271 0.52      
6 A' 139 148 0.66      
7 A" 715 759 285.41      
8 A" 297 315 0.33      
9 A" 173 183 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 2180.1 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 2316.1 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 PM6
ABC
0.06121 0.03614 0.02774

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.141 0.551 0.000
F2 -1.240 1.349 0.000
Cl3 1.287 1.593 0.000
Br4 -0.141 -0.608 1.591
Br5 -0.141 -0.608 -1.591

Atom - Atom Distances (Å)
  C1 F2 Cl3 Br4 Br5
C11.35781.76771.96791.9679
F21.35782.53832.75052.7505
Cl31.76772.53833.06793.0679
Br41.96792.75053.06793.1812
Br51.96792.75053.06793.1812

picture of dibromochlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 107.891 F2 C1 Br4 110.240
F2 C1 Br5 110.240 Cl3 C1 Br4 110.312
Cl3 C1 Br5 110.312 Br4 C1 Br5 107.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability