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

using model chemistry: CCD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-238.671299
Energy at 298.15K 
HF Energy-237.991397
Nuclear repulsion energy77.739509
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/6-311+G(3df,2p)
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 3109 2932 38.93      
2 A1 1575 1486 0.55      
3 A1 1165 1099 103.63      
4 A1 547 515 5.74      
5 A2 1315 1240 0.00      
6 B1 3183 3002 28.66      
7 B1 1222 1152 18.28      
8 B2 1500 1415 17.58      
9 B2 1161 1095 243.11      

Unscaled Zero Point Vibrational Energy (zpe) 7388.6 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 6968.1 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 CCD/6-311+G(3df,2p)
ABC
1.66651 0.35836 0.31314

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.500
H2 -0.908 0.000 1.100
H3 0.908 0.000 1.100
F4 0.000 1.093 -0.289
F5 0.000 -1.093 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08841.08841.34751.3475
H21.08841.81581.98661.9866
H31.08841.81581.98661.9866
F41.34751.98661.98662.1857
F51.34751.98661.98662.1857

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 113.056 H2 C1 F4 108.823
H2 C1 F5 108.823 H3 C1 F4 108.823
H3 C1 F5 108.823 F4 C1 F5 108.393
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability