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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: PBEPBEultrafine/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-513.082490
Energy at 298.15K-513.082658
HF Energy-513.082490
Nuclear repulsion energy280.913242
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1550 1525 0.00      
2 A1 718 706 0.00      
3 A1 379 373 0.00      
4 B1 144 142 0.00      
5 B2 2093 2058 872.96      
6 B2 1029 1012 467.97      
7 B2 558 549 18.00      
8 E 1235 1214 261.61      
8 E 1235 1214 261.61      
9 E 595 586 20.83      
9 E 595 586 20.83      
10 E 530 521 1.59      
10 E 530 521 1.59      
11 E 81 80 0.17      
11 E 81 80 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 5676.2 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 5582.5 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 PBEPBEultrafine/6-31G*
ABC
0.18730 0.04063 0.04063

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G*

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 1.308
C3 0.000 0.000 -1.308
F4 0.000 1.088 2.080
F5 0.000 -1.088 2.080
F6 1.088 0.000 -2.080
F7 -1.088 0.000 -2.080

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30771.30772.34772.34772.34772.3477
C21.30772.61531.33461.33463.55833.5583
C31.30772.61533.55833.55831.33461.3346
F42.34771.33463.55832.17664.43594.4359
F52.34771.33463.55832.17664.43594.4359
F62.34773.55831.33464.43594.43592.1766
F72.34773.55831.33464.43594.43592.1766

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.369 C1 C2 F5 125.369
C1 C3 F6 125.369 C1 C3 F7 125.369
C2 C1 C3 180.000 F4 C2 F5 109.263
F6 C3 F7 109.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.106      
2 C 0.319      
3 C 0.319      
4 F -0.186      
5 F -0.186      
6 F -0.186      
7 F -0.186      


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 -34.865 0.000 0.000
y 0.000 -34.865 0.000
z 0.000 0.000 -35.791
Traceless
 xyz
x 0.463 0.000 0.000
y 0.000 0.463 0.000
z 0.000 0.000 -0.926
Polar
3z2-r2-1.852
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 3.155 0.000 0.000
y 0.000 3.155 0.000
z 0.000 0.000 8.894


<r2> (average value of r2) Å2
<r2> 240.903
(<r2>)1/2 15.521