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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-311G*
 hartrees
Energy at 0K-513.238121
Energy at 298.15K-513.238361
HF Energy-513.238121
Nuclear repulsion energy281.613676
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 PBEPBEultrafine/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 1533 1517 0.00      
2 A1 714 707 0.00      
3 A1 382 378 0.00      
4 B1 145 144 0.00      
5 B2 2082 2060 935.16      
6 B2 1010 999 527.52      
7 B2 566 560 18.81      
8 E 1190 1178 293.69      
8 E 1190 1178 293.69      
9 E 620 614 21.81      
9 E 620 614 21.81      
10 E 534 528 1.57      
10 E 534 528 1.57      
11 E 86 85 0.10      
11 E 86 85 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 5645.8 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 5587.1 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 PBEPBEultrafine/6-311G*
ABC
0.18838 0.04083 0.04083

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/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 1.303
C3 0.000 0.000 -1.303
F4 0.000 1.085 2.076
F5 0.000 -1.085 2.076
F6 1.085 0.000 -2.076
F7 -1.085 0.000 -2.076

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30281.30282.34212.34212.34212.3421
C21.30282.60561.33221.33223.54843.5484
C31.30282.60563.54843.54841.33221.3322
F42.34211.33223.54842.17034.42574.4257
F52.34211.33223.54842.17034.42574.4257
F62.34213.54841.33224.42574.42572.1703
F72.34213.54841.33224.42574.42572.1703

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.455 C1 C2 F5 125.455
C1 C3 F6 125.455 C1 C3 F7 125.455
C2 C1 C3 180.000 F4 C2 F5 109.090
F6 C3 F7 109.090
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.066      
2 C 0.289      
3 C 0.289      
4 F -0.128      
5 F -0.128      
6 F -0.128      
7 F -0.128      


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 -35.857 0.000 0.000
y 0.000 -35.857 0.000
z 0.000 0.000 -37.217
Traceless
 xyz
x 0.680 0.000 0.000
y 0.000 0.680 0.000
z 0.000 0.000 -1.360
Polar
3z2-r2-2.719
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 3.274 0.000 0.000
y 0.000 3.274 0.000
z 0.000 0.000 8.900


<r2> (average value of r2) Å2
<r2> 240.524
(<r2>)1/2 15.509