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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: wB97X-D/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at wB97X-D/CEP-31G*
 hartrees
Energy at 0K-113.582187
Energy at 298.15K-113.582356
HF Energy-113.582187
Nuclear repulsion energy 
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 wB97X-D/CEP-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 A1 1605 1605 0.00      
2 A1 744 744 0.00      
3 A1 386 386 0.00      
4 B1 150 150 0.00      
5 B2 2194 2194 1030.46      
6 B2 1059 1059 569.67      
7 B2 574 574 21.90      
8 E 1291 1291 332.66      
8 E 1291 1291 332.66      
9 E 590 590 31.86      
9 E 590 590 31.86      
10 E 536 536 5.09      
10 E 536 536 5.09      
11 E 67 67 0.43      
11 E 67 67 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 5838.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5838.5 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 wB97X-D/CEP-31G*
ABC
0.18857 0.04023 0.04023

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G*

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 1.329
C3 0.000 0.000 -1.329
F4 0.000 1.085 2.090
F5 0.000 -1.085 2.090
F6 1.085 0.000 -2.090
F7 -1.085 0.000 -2.090

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.32931.32932.35462.35462.35462.3546
C21.32932.65871.32471.32473.58713.5871
C31.32932.65873.58713.58711.32471.3247
F42.35461.32473.58712.16924.45234.4523
F52.35461.32473.58712.16924.45234.4523
F62.35463.58711.32474.45234.45232.1692
F72.35463.58711.32474.45234.45232.1692

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.039 C1 C2 F5 125.039
C1 C3 F6 125.039 C1 C3 F7 125.039
C2 C1 C3 180.000 F4 C2 F5 109.922
F6 C3 F7 109.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.134      
2 C 0.099      
3 C 0.099      
4 F -0.083      
5 F -0.083      
6 F -0.083      
7 F -0.083      


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 -35.878 0.000 0.000
y 0.000 -35.878 0.000
z 0.000 0.000 -37.567
Traceless
 xyz
x 0.845 0.000 0.000
y 0.000 0.845 0.000
z 0.000 0.000 -1.690
Polar
3z2-r2-3.379
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 9.196


<r2> (average value of r2) Å2
<r2> 192.128
(<r2>)1/2 13.861