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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: B3LYPultrafine/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at B3LYPultrafine/6-31+G**
 hartrees
Energy at 0K-513.615082
Energy at 298.15K-513.615407
HF Energy-513.615082
Nuclear repulsion energy282.384573
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 B3LYPultrafine/6-31+G**
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 1583 1524 0.00      
2 A1 729 702 0.00      
3 A1 386 372 0.00      
4 B1 152 147 0.00      
5 B2 2141 2061 1042.69      
6 B2 1035 996 582.78      
7 B2 567 546 21.30      
8 E 1231 1185 318.55      
8 E 1231 1185 318.55      
9 E 630 607 25.77      
9 E 630 607 25.77      
10 E 546 525 0.55      
10 E 546 525 0.55      
11 E 92 89 0.00      
11 E 92 89 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5795.0 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 5578.9 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 B3LYPultrafine/6-31+G**
ABC
0.18896 0.04111 0.04111

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31+G**

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 1.298
C3 0.000 0.000 -1.298
F4 0.000 1.084 2.068
F5 0.000 -1.084 2.068
F6 1.084 0.000 -2.068
F7 -1.084 0.000 -2.068

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29811.29812.33482.33482.33482.3348
C21.29812.59621.32931.32933.53633.5363
C31.29812.59623.53633.53631.32931.3293
F42.33481.32933.53632.16704.41104.4110
F52.33481.32933.53632.16704.41104.4110
F62.33483.53631.32934.41104.41102.1670
F72.33483.53631.32934.41104.41102.1670

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.403 C1 C2 F5 125.403
C1 C3 F6 125.403 C1 C3 F7 125.403
C2 C1 C3 180.000 F4 C2 F5 109.194
F6 C3 F7 109.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.344      
2 C 0.360      
3 C 0.360      
4 F -0.266      
5 F -0.266      
6 F -0.266      
7 F -0.266      


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 -36.775 0.000 0.000
y 0.000 -36.775 0.000
z 0.000 0.000 -39.291
Traceless
 xyz
x 1.258 0.000 0.000
y 0.000 1.258 0.000
z 0.000 0.000 -2.516
Polar
3z2-r2-5.032
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 4.121 0.000 0.000
y 0.000 4.121 0.000
z 0.000 0.000 9.622


<r2> (average value of r2) Å2
<r2> 239.960
(<r2>)1/2 15.491