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All results from a given calculation for C2F4 (Tetrafluoroethylene)

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-473.632522
Energy at 298.15K-473.633951
HF Energy-473.632522
Nuclear repulsion energy248.911722
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/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 2120 1921 0.00      
2 Ag 875 793 0.00      
3 Ag 438 397 0.00      
4 Au 229 207 0.00      
5 B1u 1301 1180 511.16      
6 B1u 611 554 2.89      
7 B2g 690 626 0.00      
8 B2u 1490 1350 460.19      
9 B2u 230 209 5.96      
10 B3g 1504 1363 0.00      
11 B3g 614 557 0.00      
12 B3u 486 441 5.94      

Unscaled Zero Point Vibrational Energy (zpe) 5294.1 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 4798.6 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/Def2TZVPP
ABC
0.19145 0.11093 0.07023

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.672
C2 0.000 0.000 -0.672
F3 0.000 1.224 1.405
F4 0.000 -1.224 1.405
F5 0.000 -1.224 -1.405
F6 0.000 1.224 -1.405

Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6
C11.34491.42661.42662.41132.4113
C21.34492.41132.41131.42661.4266
F31.42662.41132.44853.72702.8098
F41.42662.41132.44852.80983.7270
F52.41131.42663.72702.80982.4485
F62.41131.42662.80983.72702.4485

picture of Tetrafluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 120.891 C1 C2 F6 120.891
C2 C1 F3 120.891 C2 C1 F4 120.891
F3 C1 F4 118.218 F5 C2 F6 118.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.439      
2 C 0.439      
3 F -0.220      
4 F -0.220      
5 F -0.220      
6 F -0.220      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.877 0.000 0.000
y 0.000 -32.479 0.000
z 0.000 0.000 -32.150
Traceless
 xyz
x 3.437 0.000 0.000
y 0.000 -1.966 0.000
z 0.000 0.000 -1.471
Polar
3z2-r2-2.942
x2-y23.602
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.510 0.000 0.000
y 0.000 3.378 0.000
z 0.000 0.000 4.696


<r2> (average value of r2) Å2
<r2> 133.440
(<r2>)1/2 11.552