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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: SVWN/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 SVWN/6-311G**
 hartrees
Energy at 0K-511.288764
Energy at 298.15K-511.289122
HF Energy-511.288764
Nuclear repulsion energy285.070113
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 SVWN/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 1582 1565 0.00      
2 A1 744 736 0.00      
3 A1 392 388 0.00      
4 B1 146 145 0.00      
5 B2 2126 2104 961.66      
6 B2 1061 1050 529.17      
7 B2 583 577 23.15      
8 E 1258 1245 300.75      
8 E 1258 1245 300.75      
9 E 653 646 24.41      
9 E 653 646 24.41      
10 E 542 536 2.08      
10 E 542 536 2.08      
11 E 86 85 0.13      
11 E 86 85 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 5855.1 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 5794.2 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 SVWN/6-311G**
ABC
0.19427 0.04168 0.04168

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/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 1.294
C3 0.000 0.000 -1.294
F4 0.000 1.069 2.055
F5 0.000 -1.069 2.055
F6 1.069 0.000 -2.055
F7 -1.069 0.000 -2.055

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29421.29422.31622.31622.31622.3162
C21.29422.58831.31171.31173.51553.5155
C31.29422.58833.51553.51551.31171.3117
F42.31621.31173.51552.13714.37894.3789
F52.31621.31173.51552.13714.37894.3789
F62.31623.51551.31174.37894.37892.1371
F72.31623.51551.31174.37894.37892.1371

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.449 C1 C2 F5 125.449
C1 C3 F6 125.449 C1 C3 F7 125.449
C2 C1 C3 180.000 F4 C2 F5 109.101
F6 C3 F7 109.101
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.117      
2 C 0.285      
3 C 0.285      
4 F -0.113      
5 F -0.113      
6 F -0.113      
7 F -0.113      


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 -35.916 0.000 0.000
y 0.000 -35.916 0.000
z 0.000 0.000 -37.045
Traceless
 xyz
x 0.565 0.000 0.000
y 0.000 0.565 0.000
z 0.000 0.000 -1.129
Polar
3z2-r2-2.258
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 3.205 0.000 0.000
y 0.000 3.205 0.000
z 0.000 0.000 8.641


<r2> (average value of r2) Å2
<r2> 235.894
(<r2>)1/2 15.359