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

using model chemistry: CCSD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-238.534046
Energy at 298.15K 
HF Energy-237.966491
Nuclear repulsion energy77.336979
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/6-311G**
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 3106 3106 47.49      
2 A1 1569 1569 3.77      
3 A1 1155 1155 110.16      
4 A1 542 542 6.10      
5 A2 1316 1316 0.00      
6 B1 3177 3177 53.25      
7 B1 1214 1214 27.65      
8 B2 1522 1522 43.93      
9 B2 1166 1166 222.62      

Unscaled Zero Point Vibrational Energy (zpe) 7383.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7383.3 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/6-311G**
ABC
1.66234 0.35334 0.30927

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.499
H2 -0.911 0.000 1.103
H3 0.911 0.000 1.103
F4 0.000 1.101 -0.289
F5 0.000 -1.101 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09251.09251.35391.3539
H21.09251.82141.99451.9945
H31.09251.82141.99451.9945
F41.35391.99451.99452.2015
F51.35391.99451.99452.2015

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 112.930 H2 C1 F4 108.763
H2 C1 F5 108.763 H3 C1 F4 108.763
H3 C1 F5 108.763 F4 C1 F5 108.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability