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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: HF/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-111.831954
Energy at 298.15K-111.832738
HF Energy-111.831954
Nuclear repulsion energy152.731179
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/CEP-121G*
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 1729 1562 0.00      
2 A1 799 722 0.00      
3 A1 421 380 0.00      
4 B1 175 158 0.00      
5 B2 2277 2057 1346.81      
6 B2 1151 1039 681.94      
7 B2 628 567 25.07      
8 E 1428 1290 370.01      
8 E 1428 1290 370.01      
9 E 728 658 50.59      
9 E 728 658 50.59      
10 E 609 550 1.62      
10 E 609 550 1.62      
11 E 125 113 0.07      
11 E 125 113 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 6479.2 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 5853.3 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/CEP-121G*
ABC
0.19600 0.04213 0.04213

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

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 1.289
C3 0.000 0.000 -1.289
F4 0.000 1.064 2.043
F5 0.000 -1.064 2.043
F6 1.064 0.000 -2.043
F7 -1.064 0.000 -2.043

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.28921.28922.30362.30362.30362.3036
C21.28922.57831.30401.30403.49813.4981
C31.28922.57833.49813.49811.30401.3040
F42.30361.30403.49812.12774.35474.3547
F52.30361.30403.49812.12774.35474.3547
F62.30363.49811.30404.35474.35472.1277
F72.30363.49811.30404.35474.35472.1277

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.331 C1 C2 F5 125.331
C1 C3 F6 125.331 C1 C3 F7 125.331
C2 C1 C3 180.000 F4 C2 F5 109.338
F6 C3 F7 109.338
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.120      
2 C 0.401      
3 C 0.401      
4 F -0.230      
5 F -0.230      
6 F -0.230      
7 F -0.230      


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 -36.451 0.000 0.000
y 0.000 -36.451 0.000
z 0.000 0.000 -38.359
Traceless
 xyz
x 0.954 0.000 0.000
y 0.000 0.954 0.000
z 0.000 0.000 -1.907
Polar
3z2-r2-3.814
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 3.251 0.000 0.000
y 0.000 3.251 0.000
z 0.000 0.000 8.411


<r2> (average value of r2) Å2
<r2> 185.048
(<r2>)1/2 13.603