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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: B2PLYP/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 B2PLYP/6-31G*
 hartrees
Energy at 0K-513.163679
Energy at 298.15K-513.163970
HF Energy-512.816251
Nuclear repulsion energy282.801479
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 B2PLYP/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 1607 1525 0.00      
2 A1 737 699 0.00      
3 A1 391 371 0.00      
4 B1 154 146 0.00      
5 B2 2156 2046 943.14      
6 B2 1062 1008 503.83      
7 B2 575 546 20.08      
8 E 1293 1227 277.52      
8 E 1293 1227 277.52      
9 E 624 592 30.80      
9 E 624 592 30.80      
10 E 552 524 1.27      
10 E 552 524 1.27      
11 E 80 76 0.07      
11 E 80 76 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 5889.0 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 5589.8 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 B2PLYP/6-31G*
ABC
0.18969 0.04119 0.04119

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/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 1.299
C3 0.000 0.000 -1.299
F4 0.000 1.081 2.066
F5 0.000 -1.081 2.066
F6 1.081 0.000 -2.066
F7 -1.081 0.000 -2.066

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29901.29902.33172.33172.33172.3317
C21.29902.59811.32571.32573.53433.5343
C31.29902.59813.53433.53431.32571.3257
F42.33171.32573.53432.16284.40554.4055
F52.33171.32573.53432.16284.40554.4055
F62.33173.53431.32574.40554.40552.1628
F72.33173.53431.32574.40554.40552.1628

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.337 C1 C2 F5 125.337
C1 C3 F6 125.337 C1 C3 F7 125.337
C2 C1 C3 180.000 F4 C2 F5 109.325
F6 C3 F7 109.325
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.021      
2 C 0.449      
3 C 0.449      
4 F -0.230      
5 F -0.230      
6 F -0.230      
7 F -0.230      


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 -35.250 0.000 0.000
y 0.000 -35.250 0.000
z 0.000 0.000 -36.982
Traceless
 xyz
x 0.866 0.000 0.000
y 0.000 0.866 0.000
z 0.000 0.000 -1.733
Polar
3z2-r2-3.465
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 3.001 0.000 0.000
y 0.000 3.001 0.000
z 0.000 0.000 8.491


<r2> (average value of r2) Å2
<r2> 238.356
(<r2>)1/2 15.439