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

using model chemistry: B2PLYP/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 B2PLYP/6-31G
 hartrees
Energy at 0K-238.671658
Energy at 298.15K-238.674425
HF Energy-238.559116
Nuclear repulsion energy74.683725
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 B2PLYP/6-31G
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 3142 3142 29.98 101.99 0.12 0.21
2 A1 1578 1578 1.34 10.09 0.75 0.85
3 A1 1048 1048 79.97 6.78 0.18 0.30
4 A1 472 472 8.68 2.91 0.72 0.84
5 A2 1254 1254 0.00 16.55 0.75 0.86
6 B1 3233 3233 42.79 43.49 0.75 0.86
7 B1 1152 1152 16.60 4.21 0.75 0.86
8 B2 1479 1479 26.88 6.28 0.75 0.86
9 B2 1068 1068 172.54 4.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7213.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7213.3 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 B2PLYP/6-31G
ABC
1.58047 0.32589 0.28554

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.522
H2 -0.913 0.000 1.114
H3 0.913 0.000 1.114
F4 0.000 1.148 -0.298
F5 0.000 -1.148 -0.298

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08771.08771.41041.4104
H21.08771.82522.03532.0353
H31.08771.82522.03532.0353
F41.41042.03532.03532.2954
F51.41042.03532.03532.2954

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 114.072 H2 C1 F4 108.436
H2 C1 F5 108.436 H3 C1 F4 108.436
H3 C1 F5 108.436 F4 C1 F5 108.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.359      
2 H 0.159      
3 H 0.159      
4 F -0.339      
5 F -0.339      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.421 2.421
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.085 0.000 0.000
y 0.000 -19.723 0.000
z 0.000 0.000 -14.928
Traceless
 xyz
x 2.240 0.000 0.000
y 0.000 -4.717 0.000
z 0.000 0.000 2.476
Polar
3z2-r24.953
x2-y24.638
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.604 0.000 0.000
y 0.000 1.963 0.000
z 0.000 0.000 1.705


<r2> (average value of r2) Å2
<r2> 41.443
(<r2>)1/2 6.438