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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: B3PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-513.389095
Energy at 298.15K-513.389431
HF Energy-513.389095
Nuclear repulsion energy283.510667
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 B3PW91/6-31G**
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 1612 1545 0.00      
2 A1 745 714 0.00      
3 A1 392 376 0.00      
4 B1 152 146 0.00      
5 B2 2161 2071 952.87      
6 B2 1073 1028 508.54      
7 B2 578 554 19.68      
8 E 1301 1247 282.13      
8 E 1301 1247 282.13      
9 E 634 607 29.12      
9 E 634 607 29.12      
10 E 553 530 1.46      
10 E 553 530 1.46      
11 E 83 80 0.12      
11 E 83 80 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 5927.5 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 5680.9 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 B3PW91/6-31G**
ABC
0.19093 0.04135 0.04135

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

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 1.299
C3 0.000 0.000 -1.299
F4 0.000 1.078 2.062
F5 0.000 -1.078 2.062
F6 1.078 0.000 -2.062
F7 -1.078 0.000 -2.062

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29861.29862.32652.32652.32652.3265
C21.29862.59721.32071.32073.52903.5290
C31.29862.59723.52903.52901.32071.3207
F42.32651.32073.52902.15584.39624.3962
F52.32651.32073.52902.15584.39624.3962
F62.32653.52901.32074.39624.39622.1558
F72.32653.52901.32074.39624.39622.1558

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.297 C1 C2 F5 125.297
C1 C3 F6 125.297 C1 C3 F7 125.297
C2 C1 C3 180.000 F4 C2 F5 109.405
F6 C3 F7 109.405
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.035      
2 C 0.419      
3 C 0.419      
4 F -0.218      
5 F -0.218      
6 F -0.218      
7 F -0.218      


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 -34.954 0.000 0.000
y 0.000 -34.954 0.000
z 0.000 0.000 -36.240
Traceless
 xyz
x 0.643 0.000 0.000
y 0.000 0.643 0.000
z 0.000 0.000 -1.286
Polar
3z2-r2-2.573
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 3.020 0.000 0.000
y 0.000 3.020 0.000
z 0.000 0.000 8.512


<r2> (average value of r2) Å2
<r2> 237.188
(<r2>)1/2 15.401