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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G*
 hartrees
Energy at 0K-513.271245
Energy at 298.15K-513.271677
HF Energy-513.271245
Nuclear repulsion energy284.904024
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 HSEh1PBE/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 1610 1545 0.00      
2 A1 751 720 0.00      
3 A1 399 383 0.00      
4 B1 154 148 0.00      
5 B2 2166 2078 1038.15      
6 B2 1068 1025 574.53      
7 B2 592 568 21.49      
8 E 1281 1229 318.31      
8 E 1281 1229 318.31      
9 E 667 640 30.64      
9 E 667 640 30.64      
10 E 561 538 1.75      
10 E 561 538 1.75      
11 E 91 87 0.08      
11 E 91 87 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 5969.5 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5728.3 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 HSEh1PBE/6-311G*
ABC
0.19325 0.04171 0.04171

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/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 1.293
C3 0.000 0.000 -1.293
F4 0.000 1.071 2.053
F5 0.000 -1.071 2.053
F6 1.071 0.000 -2.053
F7 -1.071 0.000 -2.053

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29311.29312.31602.31602.31602.3160
C21.29312.58611.31371.31373.51363.5136
C31.29312.58613.51363.51361.31371.3137
F42.31601.31373.51362.14284.37714.3771
F52.31601.31373.51362.14284.37714.3771
F62.31603.51361.31374.37714.37712.1428
F72.31603.51361.31374.37714.37712.1428

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.357 C1 C2 F5 125.357
C1 C3 F6 125.357 C1 C3 F7 125.357
C2 C1 C3 180.000 F4 C2 F5 109.286
F6 C3 F7 109.286
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.110      
2 C 0.358      
3 C 0.358      
4 F -0.152      
5 F -0.152      
6 F -0.152      
7 F -0.152      


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 -35.875 0.000 0.000
y 0.000 -35.875 0.000
z 0.000 0.000 -37.410
Traceless
 xyz
x 0.767 0.000 0.000
y 0.000 0.767 0.000
z 0.000 0.000 -1.534
Polar
3z2-r2-3.069
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 3.104 0.000 0.000
y 0.000 3.104 0.000
z 0.000 0.000 8.411


<r2> (average value of r2) Å2
<r2> 235.885
(<r2>)1/2 15.359