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

using model chemistry: PBEPBE/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 PBEPBE/6-311G**
 hartrees
Energy at 0K-238.809704
Energy at 298.15K-238.812498
HF Energy-238.809704
Nuclear repulsion energy76.372461
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 PBEPBE/6-311G**
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 2958 2931 51.65 117.49 0.10 0.19
2 A1 1469 1455 1.10 6.64 0.73 0.84
3 A1 1078 1068 97.74 3.79 0.31 0.47
4 A1 508 503 3.82 2.21 0.72 0.84
5 A2 1221 1210 0.00 11.90 0.75 0.86
6 B1 3027 2999 59.92 53.65 0.75 0.86
7 B1 1143 1133 17.75 2.33 0.75 0.86
8 B2 1419 1406 25.86 5.29 0.75 0.86
9 B2 1050 1041 234.16 2.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6936.0 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 6872.9 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 PBEPBE/6-311G**
ABC
1.62972 0.34368 0.30118

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.505
H2 -0.921 0.000 1.111
H3 0.921 0.000 1.111
F4 0.000 1.116 -0.292
F5 0.000 -1.116 -0.292

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.10301.10301.37131.3713
H21.10301.84252.01582.0158
H31.10301.84252.01582.0158
F41.37132.01582.01582.2324
F51.37132.01582.01582.2324

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 113.282 H2 C1 F4 108.629
H2 C1 F5 108.629 H3 C1 F4 108.629
H3 C1 F5 108.629 F4 C1 F5 108.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.224      
2 H 0.100      
3 H 0.100      
4 F -0.212      
5 F -0.212      


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 1.789 1.789
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.232 0.000 0.000
y 0.000 -18.677 0.000
z 0.000 0.000 -15.171
Traceless
 xyz
x 1.692 0.000 0.000
y 0.000 -3.476 0.000
z 0.000 0.000 1.784
Polar
3z2-r23.568
x2-y23.445
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.952 0.000 0.000
y 0.000 2.160 0.000
z 0.000 0.000 2.031


<r2> (average value of r2) Å2
<r2> 39.873
(<r2>)1/2 6.315