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

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-237.887110
Energy at 298.15K-237.889947
HF Energy-237.887110
Nuclear repulsion energy75.875237
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 HF/LANL2DZ
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 3358 3022 52.12 102.27 0.11 0.19
2 A1 1661 1495 0.41 7.93 0.71 0.83
3 A1 1123 1011 125.58 9.36 0.15 0.27
4 A1 515 463 12.82 2.35 0.67 0.80
5 A2 1350 1215 0.00 13.39 0.75 0.86
6 B1 3453 3108 30.42 35.59 0.75 0.86
7 B1 1232 1109 25.86 3.26 0.75 0.86
8 B2 1569 1412 25.95 2.83 0.75 0.86
9 B2 1145 1031 262.52 7.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7703.3 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 6932.2 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 HF/LANL2DZ
ABC
1.59402 0.34004 0.29649

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.523
H2 -0.904 0.000 1.102
H3 0.904 0.000 1.102
F4 0.000 1.123 -0.297
F5 0.000 -1.123 -0.297

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.07371.07371.39041.3904
H21.07371.80772.00902.0090
H31.07371.80772.00902.0090
F41.39042.00902.00902.2462
F51.39042.00902.00902.2462

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 114.662 H2 C1 F4 108.554
H2 C1 F5 108.554 H3 C1 F4 108.554
H3 C1 F5 108.554 F4 C1 F5 107.756
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.319      
2 H 0.195      
3 H 0.195      
4 F -0.354      
5 F -0.354      


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 3.010 3.010
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.849 0.000 0.000
y 0.000 -20.903 0.000
z 0.000 0.000 -15.021
Traceless
 xyz
x 3.113 0.000 0.000
y 0.000 -5.967 0.000
z 0.000 0.000 2.854
Polar
3z2-r25.709
x2-y26.053
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.438 0.000 0.000
y 0.000 1.790 0.000
z 0.000 0.000 1.566


<r2> (average value of r2) Å2
<r2> 40.566
(<r2>)1/2 6.369