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All results from a given calculation for CH2F2 (Methane, difluoro-)

using model chemistry: QCISD(T)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-238.870418
Energy at 298.15K 
HF Energy-238.014944
Nuclear repulsion energy77.525905
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)=FULL/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3091 3091        
2 A1 1558 1558        
3 A1 1139 1139        
4 A1 537 537        
5 A2 1294 1294        
6 B1 3164 3164        
7 B1 1204 1204        
8 B2 1478 1478        
9 B2 1129 1129        

Unscaled Zero Point Vibrational Energy (zpe) 7297.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7297.6 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)=FULL/cc-pVQZ
ABC
1.66367 0.35576 0.31099

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.501
H2 -0.906 0.000 1.099
H3 0.906 0.000 1.099
F4 0.000 1.097 -0.289
F5 0.000 -1.097 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08611.08611.35191.3519
H21.08611.81261.98821.9882
H31.08611.81261.98821.9882
F41.35191.98821.98822.1941
F51.35191.98821.98822.1941

picture of Methane, difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 113.115 H2 C1 F4 108.787
H2 C1 F5 108.787 H3 C1 F4 108.787
H3 C1 F5 108.787 F4 C1 F5 108.482
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability