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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: BLYP/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-513.610008
Energy at 298.15K-513.610043
HF Energy-513.610008
Nuclear repulsion energy278.916700
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 BLYP/aug-cc-pVDZ
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 1501 1498 0.00      
2 A1 686 685 0.00      
3 A1 369 368 0.00      
4 B1 143 143 0.00      
5 B2 2059 2056 958.10      
6 B2 964 962 542.99      
7 B2 540 539 16.84      
8 E 1116 1114 278.11      
8 E 1116 1114 278.11      
9 E 582 581 13.48      
9 E 582 581 13.48      
10 E 518 517 0.84      
10 E 518 517 0.84      
11 E 62 62 0.00      
11 E 62 62 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5408.8 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 5398.5 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 BLYP/aug-cc-pVDZ
ABC
0.18417 0.04015 0.04015

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/aug-cc-pVDZ

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 1.309
C3 0.000 0.000 -1.309
F4 0.000 1.097 2.093
F5 0.000 -1.097 2.093
F6 1.097 0.000 -2.093
F7 -1.097 0.000 -2.093

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30931.30932.36342.36342.36342.3634
C21.30932.61851.34871.34873.57513.5751
C31.30932.61853.57513.57511.34871.3487
F42.36341.34873.57512.19504.46484.4648
F52.36341.34873.57512.19504.46484.4648
F62.36343.57511.34874.46484.46482.1950
F72.36343.57511.34874.46484.46482.1950

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.537 C1 C2 F5 125.537
C1 C3 F6 125.537 C1 C3 F7 125.537
C2 C1 C3 180.000 F4 C2 F5 108.926
F6 C3 F7 108.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.705      
2 C 1.100      
3 C 1.100      
4 F -0.374      
5 F -0.374      
6 F -0.374      
7 F -0.374      


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 -36.945 0.000 0.000
y 0.000 -36.945 0.000
z 0.000 0.000 -39.191
Traceless
 xyz
x 1.123 0.000 0.000
y 0.000 1.123 0.000
z 0.000 0.000 -2.246
Polar
3z2-r2-4.492
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 4.917 0.000 0.000
y 0.000 4.917 0.000
z 0.000 0.000 10.578


<r2> (average value of r2) Å2
<r2> 245.205
(<r2>)1/2 15.659