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

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-238.386915
Energy at 298.15K-238.389776
HF Energy-237.898913
Nuclear repulsion energy77.125567
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 MP3/6-31+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 3169 2949 45.00      
2 A1 1619 1507 5.96      
3 A1 1170 1089 102.12      
4 A1 533 496 6.00      
5 A2 1319 1227 0.00      
6 B1 3246 3020 60.95      
7 B1 1226 1141 24.19      
8 B2 1539 1432 50.05      
9 B2 1194 1111 196.01      

Unscaled Zero Point Vibrational Energy (zpe) 7506.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6985.2 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 MP3/6-31+G**
ABC
1.65490 0.35117 0.30706

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.497
H2 -0.902 0.000 1.108
H3 0.902 0.000 1.108
F4 0.000 1.106 -0.289
F5 0.000 -1.106 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08941.08941.35701.3570
H21.08941.80471.99701.9970
H31.08941.80471.99701.9970
F41.35701.99701.99702.2123
F51.35701.99701.99702.2123

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 111.846 H2 C1 F4 108.939
H2 C1 F5 108.939 H3 C1 F4 108.939
H3 C1 F5 108.939 F4 C1 F5 109.202
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability