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

using model chemistry: ROMP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-277.877386
Energy at 298.15K 
HF Energy-277.034526
Nuclear repulsion energy126.039684
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/cc-pVTZ
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 3109 3109        
2 Ag 1538 1538        
3 Ag 1472 1472        
4 Ag 1122 1122        
5 Ag 1096 1096        
6 Ag 466 466        
7 Au 3191 3191        
8 Au 1257 1257        
9 Au 822 822        
10 Au 123 123        
11 Bg 3167 3167        
12 Bg 1322 1322        
13 Bg 1195 1195        
14 Bu 3116 3116        
15 Bu 1549 1549        
16 Bu 1380 1380        
17 Bu 1109 1109        
18 Bu 278 278        

Unscaled Zero Point Vibrational Energy (zpe) 13656.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13656.2 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 ROMP2/cc-pVTZ
ABC
1.07601 0.12988 0.12119

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.424 0.625 0.000
C2 -0.424 -0.625 0.000
F3 -0.424 1.720 0.000
F4 0.424 -1.720 0.000
H5 1.050 0.665 0.888
H6 1.050 0.665 -0.888
H7 -1.050 -0.665 0.888
H8 -1.050 -0.665 -0.888

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.51071.38382.34501.08781.08782.15092.1509
C21.51072.34501.38382.15092.15091.08781.0878
F31.38382.34503.54202.01812.01812.62082.6208
F42.34501.38383.54202.62082.62082.01812.0181
H51.08782.15092.01812.62081.77672.48603.0557
H61.08782.15092.01812.62081.77673.05572.4860
H72.15091.08782.62082.01812.48603.05571.7767
H82.15091.08782.62082.01813.05572.48601.7767

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 108.144 C1 C2 H7 110.683
C1 C2 H8 110.683 C2 C1 F3 108.144
C2 C1 H5 110.683 C2 C1 H6 110.683
F3 C1 H5 108.890 F3 C1 H6 108.890
F4 C2 H7 108.890 F4 C2 H8 108.890
H5 C1 H6 109.502 H7 C2 H8 109.502
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.166      
2 C 0.166      
3 F -0.308      
4 F -0.308      
5 H 0.071      
6 H 0.071      
7 H 0.071      
8 H 0.071      


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> 87.812
(<r2>)1/2 9.371