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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: wB97X-D/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at wB97X-D/SDD
 hartrees
Energy at 0K-513.427147
Energy at 298.15K-513.427447
HF Energy-513.427147
Nuclear repulsion energy 
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 wB97X-D/SDD
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 1559 1559 0.00      
2 A1 688 688 0.00      
3 A1 366 366 0.00      
4 B1 153 153 0.00      
5 B2 2194 2194 986.27      
6 B2 983 983 445.65      
7 B2 529 529 26.49      
8 E 1177 1177 301.12      
8 E 1177 1177 301.12      
9 E 659 659 39.49      
9 E 659 659 39.49      
10 E 529 529 0.02      
10 E 529 529 0.02      
11 E 111 111 0.40      
11 E 111 111 0.40      

Unscaled Zero Point Vibrational Energy (zpe) 5711.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5711.8 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 wB97X-D/SDD
ABC
0.18020 0.04012 0.04012

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

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 1.301
C3 0.000 0.000 -1.301
F4 0.000 1.110 2.093
F5 0.000 -1.110 2.093
F6 1.110 0.000 -2.093
F7 -1.110 0.000 -2.093

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30071.30072.36872.36872.36872.3687
C21.30072.60141.36321.36323.57033.5703
C31.30072.60143.57033.57031.36321.3632
F42.36871.36323.57032.21904.47004.4700
F52.36871.36323.57032.21904.47004.4700
F62.36873.57031.36324.47004.47002.2190
F72.36873.57031.36324.47004.47002.2190

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.521 C1 C2 F5 125.521
C1 C3 F6 125.521 C1 C3 F7 125.521
C2 C1 C3 180.000 F4 C2 F5 108.958
F6 C3 F7 108.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.215      
2 C 0.471      
3 C 0.471      
4 F -0.182      
5 F -0.182      
6 F -0.182      
7 F -0.182      


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 -37.290 0.000 0.000
y 0.000 -37.290 0.000
z 0.000 0.000 -41.954
Traceless
 xyz
x 2.332 0.000 0.000
y 0.000 2.332 0.000
z 0.000 0.000 -4.665
Polar
3z2-r2-9.329
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 2.932 0.000 0.000
y 0.000 2.932 0.000
z 0.000 0.000 8.849


<r2> (average value of r2) Å2
<r2> 246.548
(<r2>)1/2 15.702