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All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: ROMP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H anti 1Ag
Energy calculated at ROMP2/6-31G*
 hartrees
Energy at 0K-277.518006
Energy at 298.15K 
HF Energy-276.920469
Nuclear repulsion energy125.403846
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 ROMP2/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3137 3137        
2 Ag 1589 1589        
3 Ag 1508 1508        
4 Ag 1135 1135        
5 Ag 1103 1103        
6 Ag 467 467        
7 Au 3218 3218        
8 Au 1262 1262        
9 Au 838 838        
10 Au 140 140        
11 Bg 3196 3196        
12 Bg 1336 1336        
13 Bg 1216 1216        
14 Bu 3142 3142        
15 Bu 1597 1597        
16 Bu 1397 1397        
17 Bu 1114 1114        
18 Bu 278 278        

Unscaled Zero Point Vibrational Energy (zpe) 13836.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13836.4 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 ROMP2/6-31G*
ABC
1.05884 0.12909 0.12033

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.429 0.623 0.000
C2 -0.429 -0.623 0.000
F3 -0.429 1.725 0.000
F4 0.429 -1.725 0.000
H5 1.058 0.660 0.892
H6 1.058 0.660 -0.892
H7 -1.058 -0.660 0.892
H8 -1.058 -0.660 -0.892

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.51231.39662.34831.09271.09272.15732.1573
C21.51232.34831.39662.15732.15731.09271.0927
F31.39662.34833.55572.03512.03512.62372.6237
F42.34831.39663.55572.62372.62372.03512.0351
H51.09272.15732.03512.62371.78432.49503.0674
H61.09272.15732.03512.62371.78433.06742.4950
H72.15731.09272.62372.03512.49503.06741.7843
H82.15731.09272.62372.03513.06742.49501.7843

picture of 1,2-difluoroethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 107.592 C1 C2 H7 110.791
C1 C2 H8 110.791 C2 C1 F3 107.592
C2 C1 H5 110.791 C2 C1 H6 110.791
F3 C1 H5 109.072 F3 C1 H6 109.072
F4 C2 H7 109.072 F4 C2 H8 109.072
H5 C1 H6 109.473 H7 C2 H8 109.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.069      
2 C 0.069      
3 F -0.418      
4 F -0.418      
5 H 0.175      
6 H 0.175      
7 H 0.175      
8 H 0.175      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 88.259
(<r2>)1/2 9.395