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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-513.313955
Energy at 298.15K-513.314084
HF Energy-513.313955
Nuclear repulsion energy281.206299
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 B97D3/6-31G*
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 1551 1521 0.00      
2 A1 715 701 0.00      
3 A1 381 373 0.00      
4 B1 145 142 0.00      
5 B2 2096 2055 893.71      
6 B2 1022 1002 490.25      
7 B2 560 549 17.41      
8 E 1224 1200 272.43      
8 E 1224 1200 272.43      
9 E 594 582 22.59      
9 E 594 582 22.59      
10 E 534 523 1.24      
10 E 534 523 1.24      
11 E 70 68 0.13      
11 E 70 68 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 5655.3 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 5544.4 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 B97D3/6-31G*
ABC
0.18728 0.04077 0.04077

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

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 1.305
C3 0.000 0.000 -1.305
F4 0.000 1.088 2.076
F5 0.000 -1.088 2.076
F6 1.088 0.000 -2.076
F7 -1.088 0.000 -2.076

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30491.30492.34442.34442.34442.3444
C21.30492.60981.33411.33413.55223.5522
C31.30492.60983.55223.55221.33411.3341
F42.34441.33413.55222.17674.42894.4289
F52.34441.33413.55222.17674.42894.4289
F62.34443.55221.33414.42894.42892.1767
F72.34443.55221.33414.42894.42892.1767

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.333 C1 C2 F5 125.333
C1 C3 F6 125.333 C1 C3 F7 125.333
C2 C1 C3 180.000 F4 C2 F5 109.334
F6 C3 F7 109.334
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.069      
2 C 0.378      
3 C 0.378      
4 F -0.206      
5 F -0.206      
6 F -0.206      
7 F -0.206      


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 -34.800 0.000 0.000
y 0.000 -34.800 0.000
z 0.000 0.000 -36.072
Traceless
 xyz
x 0.636 0.000 0.000
y 0.000 0.636 0.000
z 0.000 0.000 -1.271
Polar
3z2-r2-2.543
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 3.136 0.000 0.000
y 0.000 3.136 0.000
z 0.000 0.000 8.844


<r2> (average value of r2) Å2
<r2> 240.294
(<r2>)1/2 15.501