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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: M06-2X/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-513.564677
Energy at 298.15K-513.565203
HF Energy-513.564677
Nuclear repulsion energy285.108974
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 M06-2X/6-311G**
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 1636 1636 0.00      
2 A1 760 760 0.00      
3 A1 401 401 0.00      
4 B1 156 156 0.00      
5 B2 2190 2190 1072.40      
6 B2 1089 1089 584.48      
7 B2 596 596 22.57      
8 E 1318 1318 322.45      
8 E 1318 1318 322.45      
9 E 681 681 37.04      
9 E 681 681 37.04      
10 E 567 567 1.24      
10 E 567 567 1.24      
11 E 101 101 0.03      
11 E 101 101 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 6081.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6081.2 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 M06-2X/6-311G**
ABC
0.19365 0.04176 0.04176

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

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 1.293
C3 0.000 0.000 -1.293
F4 0.000 1.070 2.052
F5 0.000 -1.070 2.052
F6 1.070 0.000 -2.052
F7 -1.070 0.000 -2.052

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29311.29312.31452.31452.31452.3145
C21.29312.58621.31221.31223.51243.5124
C31.29312.58623.51243.51241.31221.3122
F42.31451.31223.51242.14064.37464.3746
F52.31451.31223.51242.14064.37464.3746
F62.31453.51241.31224.37464.37462.1406
F72.31453.51241.31224.37464.37462.1406

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.346 C1 C2 F5 125.346
C1 C3 F6 125.346 C1 C3 F7 125.346
C2 C1 C3 180.000 F4 C2 F5 109.307
F6 C3 F7 109.307
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.130      
2 C 0.402      
3 C 0.402      
4 F -0.169      
5 F -0.169      
6 F -0.169      
7 F -0.169      


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 -36.145 0.000 0.000
y 0.000 -36.145 0.000
z 0.000 0.000 -37.921
Traceless
 xyz
x 0.888 0.000 0.000
y 0.000 0.888 0.000
z 0.000 0.000 -1.777
Polar
3z2-r2-3.553
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 3.041 0.000 0.000
y 0.000 3.041 0.000
z 0.000 0.000 8.225


<r2> (average value of r2) Å2
<r2> 235.868
(<r2>)1/2 15.358