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

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-238.374496
Energy at 298.15K-238.377344
HF Energy-237.894919
Nuclear repulsion energy76.937020
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 CCD/6-31G*
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 3118 2951 41.81      
2 A1 1603 1517 4.71      
3 A1 1162 1100 102.04      
4 A1 529 501 5.91      
5 A2 1306 1236 0.00      
6 B1 3190 3020 58.50      
7 B1 1216 1151 21.77      
8 B2 1522 1441 48.58      
9 B2 1184 1120 196.91      

Unscaled Zero Point Vibrational Energy (zpe) 7415.2 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 7018.5 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 CCD/6-31G*
ABC
1.64421 0.34975 0.30586

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.498
H2 -0.908 0.000 1.111
H3 0.908 0.000 1.111
F4 0.000 1.108 -0.289
F5 0.000 -1.108 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09571.09571.35951.3595
H21.09571.81692.00352.0035
H31.09571.81692.00352.0035
F41.35952.00352.00352.2162
F51.35952.00352.00352.2162

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 112.008 H2 C1 F4 108.900
H2 C1 F5 108.900 H3 C1 F4 108.900
H3 C1 F5 108.900 F4 C1 F5 109.193
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability