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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-511.479642
Energy at 298.15K-511.480432
HF Energy-511.479642
Nuclear repulsion energy289.138008
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 A1 1734 1572 0.00      
2 A1 810 734 0.00      
3 A1 430 390 0.00      
4 B1 178 161 0.00      
5 B2 2293 2078 1304.88      
6 B2 1161 1053 679.87      
7 B2 643 583 23.58      
8 E 1424 1291 321.61      
8 E 1424 1291 321.61      
9 E 743 673 35.25      
9 E 743 673 35.25      
10 E 618 560 2.15      
10 E 618 560 2.15      
11 E 110 100 0.05      
11 E 110 100 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 6518.5 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 5908.4 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 HF/Def2TZVPP
ABC
0.19993 0.04283 0.04283

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.000 0.000 1.281
C3 0.000 0.000 -1.281
F4 0.000 1.053 2.026
F5 0.000 -1.053 2.026
F6 1.053 0.000 -2.026
F7 -1.053 0.000 -2.026

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.28131.28132.28382.28382.28382.2838
C21.28132.56251.29021.29023.47133.4713
C31.28132.56253.47133.47131.29021.2902
F42.28381.29023.47132.10674.31794.3179
F52.28381.29023.47132.10674.31794.3179
F62.28383.47131.29024.31794.31792.1067
F72.28383.47131.29024.31794.31792.1067

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.274 C1 C2 F5 125.274
C1 C3 F6 125.274 C1 C3 F7 125.274
C2 C1 C3 180.000 F4 C2 F5 109.451
F6 C3 F7 109.451
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 -0.232      
2 C 0.540      
3 C 0.540      
4 F -0.212      
5 F -0.212      
6 F -0.212      
7 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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.260 0.000 0.000
y 0.000 -36.260 0.000
z 0.000 0.000 -37.953
Traceless
 xyz
x 0.846 0.000 0.000
y 0.000 0.846 0.000
z 0.000 0.000 -1.693
Polar
3z2-r2-3.385
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.684 0.000 0.000
y 0.000 3.684 0.000
z 0.000 0.000 8.490


<r2> (average value of r2) Å2
<r2> 230.466
(<r2>)1/2 15.181