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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: BLYP/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 BLYP/6-311G*
 hartrees
Energy at 0K-513.688974
Energy at 298.15K-513.689147
HF Energy-513.688974
Nuclear repulsion energy280.372202
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 BLYP/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 1506 1502 0.00      
2 A1 698 696 0.00      
3 A1 377 376 0.00      
4 B1 143 142 0.00      
5 B2 2057 2052 906.07      
6 B2 981 979 526.88      
7 B2 556 554 16.82      
8 E 1147 1145 287.74      
8 E 1147 1145 287.74      
9 E 611 609 20.86      
9 E 611 609 20.86      
10 E 528 527 0.66      
10 E 528 527 0.66      
11 E 83 83 0.01      
11 E 83 83 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 5527.9 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 5514.0 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 BLYP/6-311G*
ABC
0.18601 0.04058 0.04058

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/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 1.092 2.082
F5 0.000 -1.092 2.082
F6 1.092 0.000 -2.082
F7 -1.092 0.000 -2.082

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30271.30272.35102.35102.35102.3510
C21.30272.60531.34161.34163.55653.5565
C31.30272.60533.55653.55651.34161.3416
F42.35101.34163.55652.18414.44114.4411
F52.35101.34163.55652.18414.44114.4411
F62.35103.55651.34164.44114.44112.1841
F72.35103.55651.34164.44114.44112.1841

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.513 C1 C2 F5 125.513
C1 C3 F6 125.513 C1 C3 F7 125.513
C2 C1 C3 180.000 F4 C2 F5 108.974
F6 C3 F7 108.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.050      
2 C 0.303      
3 C 0.303      
4 F -0.139      
5 F -0.139      
6 F -0.139      
7 F -0.139      


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 -36.031 0.000 0.000
y 0.000 -36.031 0.000
z 0.000 0.000 -37.971
Traceless
 xyz
x 0.970 0.000 0.000
y 0.000 0.970 0.000
z 0.000 0.000 -1.940
Polar
3z2-r2-3.879
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 3.282 0.000 0.000
y 0.000 3.282 0.000
z 0.000 0.000 8.991


<r2> (average value of r2) Å2
<r2> 242.251
(<r2>)1/2 15.564