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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-238.405755
Energy at 298.15K 
HF Energy-237.898307
Nuclear repulsion energy76.799196
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 CCSD(T)/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 3123 2963        
2 A1 1600 1518        
3 A1 1142 1084        
4 A1 521 494        
5 A2 1297 1230        
6 B1 3199 3034        
7 B1 1211 1148        
8 B2 1516 1438        
9 B2 1160 1101        

Unscaled Zero Point Vibrational Energy (zpe) 7384.6 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 7004.3 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 CCSD(T)/6-31G**
ABC
1.64393 0.34781 0.30425

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.504
H2 -0.907 0.000 1.109
H3 0.907 0.000 1.109
F4 0.000 1.110 -0.291
F5 0.000 -1.110 -0.291

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09041.09041.36521.3652
H21.09041.81372.00382.0038
H31.09041.81372.00382.0038
F41.36522.00382.00382.2199
F51.36522.00382.00382.2199

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 112.547 H2 C1 F4 108.862
H2 C1 F5 108.862 H3 C1 F4 108.862
H3 C1 F5 108.862 F4 C1 F5 108.782
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability