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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-113.492022
Energy at 298.15K-113.492235
HF Energy-113.492022
Nuclear repulsion energy146.579181
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
(Å4/u)
Dep P Dep U
1 A1 1510 1472 0.00      
2 A1 666 649 0.00      
3 A1 354 345 0.00      
4 B1 147 143 0.00      
5 B2 2115 2061 939.12      
6 B2 951 927 450.41      
7 B2 513 500 24.53      
8 E 1142 1113 280.46      
8 E 1142 1113 280.46      
9 E 610 594 29.16      
9 E 610 594 29.16      
10 E 506 493 0.61      
10 E 506 493 0.61      
11 E 115 112 0.72      
11 E 115 112 0.72      

Unscaled Zero Point Vibrational Energy (zpe) 5499.4 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 5359.2 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
0.17641 0.03946 0.03946

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 1.308
C3 0.000 0.000 -1.308
F4 0.000 1.121 2.110
F5 0.000 -1.121 2.110
F6 1.121 0.000 -2.110
F7 -1.121 0.000 -2.110

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30811.30812.38952.38952.38952.3895
C21.30812.61631.37861.37863.59753.5975
C31.30812.61633.59753.59751.37861.3786
F42.38951.37863.59752.24274.50834.5083
F52.38951.37863.59752.24274.50834.5083
F62.38953.59751.37864.50834.50832.2427
F72.38953.59751.37864.50834.50832.2427

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.571 C1 C2 F5 125.571
C1 C3 F6 125.571 C1 C3 F7 125.571
C2 C1 C3 180.000 F4 C2 F5 108.858
F6 C3 F7 108.858
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 0.280      
2 C 0.137      
3 C 0.137      
4 F -0.138      
5 F -0.138      
6 F -0.138      
7 F -0.138      


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 -37.487 0.000 0.000
y 0.000 -37.487 0.000
z 0.000 0.000 -42.302
Traceless
 xyz
x 2.407 0.000 0.000
y 0.000 2.407 0.000
z 0.000 0.000 -4.815
Polar
3z2-r2-9.629
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 3.310 0.000 0.000
y 0.000 3.310 0.000
z 0.000 0.000 9.474


<r2> (average value of r2) Å2
<r2> 197.984
(<r2>)1/2 14.071