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

using model chemistry: MP4/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/cc-pCVTZ
 hartrees
Energy at 0K-238.715118
Energy at 298.15K 
HF Energy-237.995360
Nuclear repulsion energy77.200204
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/cc-pCVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3074 3074        
2 A1 1553 1553        
3 A1 1128 1128        
4 A1 531 531        
5 A2 1286 1286        
6 B1 3149 3149        
7 B1 1199 1199        
8 B2 1477 1477        
9 B2 1124 1124        

Unscaled Zero Point Vibrational Energy (zpe) 7261.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7261.1 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 MP4/cc-pCVTZ
ABC
1.65520 0.35222 0.30810

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.502
H2 -0.909 0.000 1.103
H3 0.909 0.000 1.103
F4 0.000 1.103 -0.290
F5 0.000 -1.103 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08971.08971.35741.3574
H21.08971.81781.99551.9955
H31.08971.81781.99551.9955
F41.35741.99551.99552.2052
F51.35741.99551.99552.2052

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 113.038 H2 C1 F4 108.769
H2 C1 F5 108.769 H3 C1 F4 108.769
H3 C1 F5 108.769 F4 C1 F5 108.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability