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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: wB97X-D/3-21G

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/3-21G
 hartrees
Energy at 0K-510.668144
Energy at 298.15K-510.668580
HF Energy-510.668144
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/3-21G
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 1618 1618 0.00      
2 A1 730 730 0.00      
3 A1 388 388 0.00      
4 B1 154 154 0.00      
5 B2 2223 2223 878.52      
6 B2 1065 1065 375.91      
7 B2 565 565 22.26      
8 E 1303 1303 240.10      
8 E 1303 1303 240.10      
9 E 710 710 53.19      
9 E 710 710 53.19      
10 E 559 559 3.12      
10 E 559 559 3.12      
11 E 89 89 0.05      
11 E 89 89 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 6033.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6033.6 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/3-21G
ABC
0.18596 0.04087 0.04087

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G

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 1.288
C3 0.000 0.000 -1.288
F4 0.000 1.092 2.075
F5 0.000 -1.092 2.075
F6 1.092 0.000 -2.075
F7 -1.092 0.000 -2.075

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.28781.28782.34522.34522.34522.3452
C21.28782.57551.34651.34653.53603.5360
C31.28782.57553.53603.53601.34651.3465
F42.34521.34653.53602.18444.42884.4288
F52.34521.34653.53602.18444.42884.4288
F62.34523.53601.34654.42884.42882.1844
F72.34523.53601.34654.42884.42882.1844

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.795 C1 C2 F5 125.795
C1 C3 F6 125.795 C1 C3 F7 125.795
C2 C1 C3 180.000 F4 C2 F5 108.410
F6 C3 F7 108.410
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.031      
2 C 0.480      
3 C 0.480      
4 F -0.247      
5 F -0.247      
6 F -0.247      
7 F -0.247      


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 -35.777 0.000 0.000
y 0.000 -35.777 0.000
z 0.000 0.000 -38.519
Traceless
 xyz
x 1.371 0.000 0.000
y 0.000 1.371 0.000
z 0.000 0.000 -2.742
Polar
3z2-r2-5.484
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 2.200 0.000 0.000
y 0.000 2.200 0.000
z 0.000 0.000 7.827


<r2> (average value of r2) Å2
<r2> 240.813
(<r2>)1/2 15.518