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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-113.625635
Energy at 298.15K-113.625962
HF Energy-113.625635
Nuclear repulsion energy149.767453
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/CEP-121G*
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 1564 1517 0.00      
2 A1 722 700 0.00      
3 A1 382 371 0.00      
4 B1 152 147 0.00      
5 B2 2094 2030 1037.24      
6 B2 1033 1002 556.59      
7 B2 565 548 19.86      
8 E 1242 1204 314.35      
8 E 1242 1204 314.35      
9 E 612 593 26.86      
9 E 612 593 26.86      
10 E 541 525 0.28      
10 E 541 525 0.28      
11 E 104 101 0.01      
11 E 104 101 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 5755.0 cm-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 5578.9 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/CEP-121G*
ABC
0.18737 0.04069 0.04069

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G*

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 1.305
C3 0.000 0.000 -1.305
F4 0.000 1.088 2.079
F5 0.000 -1.088 2.079
F6 1.088 0.000 -2.079
F7 -1.088 0.000 -2.079

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30551.30552.34642.34642.34642.3464
C21.30552.61101.33491.33493.55503.5550
C31.30552.61103.55503.55501.33491.3349
F42.34641.33493.55502.17614.43344.4334
F52.34641.33493.55502.17614.43344.4334
F62.34643.55501.33494.43344.43342.1761
F72.34643.55501.33494.43344.43342.1761

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.406 C1 C2 F5 125.406
C1 C3 F6 125.406 C1 C3 F7 125.406
C2 C1 C3 180.000 F4 C2 F5 109.189
F6 C3 F7 109.189
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.284      
2 C 0.186      
3 C 0.186      
4 F -0.164      
5 F -0.164      
6 F -0.164      
7 F -0.164      


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 -36.095 0.000 0.000
y 0.000 -36.095 0.000
z 0.000 0.000 -38.121
Traceless
 xyz
x 1.013 0.000 0.000
y 0.000 1.013 0.000
z 0.000 0.000 -2.026
Polar
3z2-r2-4.052
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 3.573 0.000 0.000
y 0.000 3.573 0.000
z 0.000 0.000 9.270


<r2> (average value of r2) Å2
<r2> 190.761
(<r2>)1/2 13.812