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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: B3LYP/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 B3LYP/6-311G**
 hartrees
Energy at 0K-513.735836
Energy at 298.15K-513.736231
HF Energy-513.735836
Nuclear repulsion energy283.652548
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 B3LYP/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 1581 1529 0.00      
2 A1 734 710 0.00      
3 A1 393 380 0.00      
4 B1 152 147 0.00      
5 B2 2137 2066 995.88      
6 B2 1041 1006 565.94      
7 B2 582 563 19.60      
8 E 1238 1197 308.86      
8 E 1238 1197 308.86      
9 E 655 633 28.22      
9 E 655 633 28.22      
10 E 554 536 0.99      
10 E 554 536 0.99      
11 E 91 88 0.01      
11 E 91 88 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 5848.4 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 5654.2 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 B3LYP/6-311G**
ABC
0.19097 0.04144 0.04144

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/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 1.294
C3 0.000 0.000 -1.294
F4 0.000 1.078 2.060
F5 0.000 -1.078 2.060
F6 1.078 0.000 -2.060
F7 -1.078 0.000 -2.060

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29391.29392.32502.32502.32502.3250
C21.29392.58771.32241.32243.52293.5229
C31.29392.58773.52293.52291.32241.3224
F42.32501.32243.52292.15554.39314.3931
F52.32501.32243.52292.15554.39314.3931
F62.32503.52291.32244.39314.39312.1555
F72.32503.52291.32244.39314.39312.1555

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.411 C1 C2 F5 125.411
C1 C3 F6 125.411 C1 C3 F7 125.411
C2 C1 C3 180.000 F4 C2 F5 109.178
F6 C3 F7 109.178
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.087      
2 C 0.355      
3 C 0.355      
4 F -0.156      
5 F -0.156      
6 F -0.156      
7 F -0.156      


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 -36.004 0.000 0.000
y 0.000 -36.004 0.000
z 0.000 0.000 -37.987
Traceless
 xyz
x 0.992 0.000 0.000
y 0.000 0.992 0.000
z 0.000 0.000 -1.983
Polar
3z2-r2-3.966
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 3.126 0.000 0.000
y 0.000 3.126 0.000
z 0.000 0.000 8.530


<r2> (average value of r2) Å2
<r2> 237.590
(<r2>)1/2 15.414