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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: B2PLYP/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 B2PLYP/6-31+G**
 hartrees
Energy at 0K-513.202056
Energy at 298.15K-513.202344
HF Energy-512.845102
Nuclear repulsion energy282.228804
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/6-31+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 1585 1510 0.00      
2 A1 727 693 0.00      
3 A1 386 368 0.00      
4 B1 153 146 0.00      
5 B2 2142 2040 1048.29      
6 B2 1035 986 577.66      
7 B2 568 541 22.83      
8 E 1239 1180 316.00      
8 E 1239 1180 316.00      
9 E 622 593 27.81      
9 E 622 593 27.81      
10 E 546 520 0.91      
10 E 546 520 0.91      
11 E 84 80 0.01      
11 E 84 80 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 5789.4 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 5513.9 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 B2PLYP/6-31+G**
ABC
0.18875 0.04106 0.04106

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/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 1.299
C3 0.000 0.000 -1.299
F4 0.000 1.084 2.069
F5 0.000 -1.084 2.069
F6 1.084 0.000 -2.069
F7 -1.084 0.000 -2.069

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29891.29892.33612.33612.33612.3361
C21.29892.59771.33001.33003.53833.5383
C31.29892.59773.53833.53831.33001.3300
F42.33611.33003.53832.16824.41354.4135
F52.33611.33003.53832.16824.41354.4135
F62.33613.53831.33004.41354.41352.1682
F72.33613.53831.33004.41354.41352.1682

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.402 C1 C2 F5 125.402
C1 C3 F6 125.402 C1 C3 F7 125.402
C2 C1 C3 180.000 F4 C2 F5 109.196
F6 C3 F7 109.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.225      
2 C 0.441      
3 C 0.441      
4 F -0.277      
5 F -0.277      
6 F -0.277      
7 F -0.277      


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 -36.957 0.000 0.000
y 0.000 -36.957 0.000
z 0.000 0.000 -39.521
Traceless
 xyz
x 1.282 0.000 0.000
y 0.000 1.282 0.000
z 0.000 0.000 -2.564
Polar
3z2-r2-5.127
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 4.089 0.000 0.000
y 0.000 4.089 0.000
z 0.000 0.000 9.535


<r2> (average value of r2) Å2
<r2> 240.325
(<r2>)1/2 15.502