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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-238.420025
Energy at 298.15K-238.422873
HF Energy-237.912638
Nuclear repulsion energy76.928392
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 MP3=FULL/6-31+G**
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 3192 2974 37.83      
2 A1 1598 1488 2.67      
3 A1 1148 1069 108.69      
4 A1 528 492 6.87      
5 A2 1315 1225 0.00      
6 B1 3278 3054 31.39      
7 B1 1209 1126 21.15      
8 B2 1507 1404 33.94      
9 B2 1150 1071 253.24      

Unscaled Zero Point Vibrational Energy (zpe) 7462.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 6952.0 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 MP3=FULL/6-31+G**
ABC
1.64045 0.34985 0.30575

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.502
H2 -0.905 0.000 1.105
H3 0.905 0.000 1.105
F4 0.000 1.106 -0.290
F5 0.000 -1.106 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08731.08731.36031.3603
H21.08731.80991.99681.9968
H31.08731.80991.99681.9968
F41.36031.99681.99682.2122
F51.36031.99681.99682.2122

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 112.667 H2 C1 F4 108.826
H2 C1 F5 108.826 H3 C1 F4 108.826
H3 C1 F5 108.826 F4 C1 F5 108.802
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability