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All results from a given calculation for CBrClF2 (Methane, bromochlorodifluoro-)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-3269.517133
Energy at 298.15K-3269.521155
HF Energy-3268.654866
Nuclear repulsion energy439.193519
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 MP4/6-311G**
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' 1111 1078        
2 A' 883 856        
3 A' 644 624        
4 A' 445 431        
5 A' 334 324        
6 A' 222 215        
7 A" 1181 1146        
8 A" 412 400        
9 A" 300 291        

Unscaled Zero Point Vibrational Energy (zpe) 2765.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 2681.7 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 MP4/6-311G**
ABC
0.12763 0.05545 0.04857

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.032 0.677 0.000
Br2 0.549 -1.202 0.000
Cl3 -1.723 0.889 0.000
F4 0.549 1.271 1.082
F5 0.549 1.271 -1.082

Atom - Atom Distances (Å)
  C1 Br2 Cl3 F4 F5
C11.94881.76791.33801.3380
Br21.94883.08792.69862.6986
Cl31.76793.08792.54542.5454
F41.33802.69862.54542.1644
F51.33802.69862.54542.1644

picture of Methane, bromochlorodifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Cl3 112.273 Br2 C1 F4 108.962
Br2 C1 F5 108.962 Cl3 C1 F4 109.293
Cl3 C1 F5 109.293 F4 C1 F5 107.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability