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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: wB97X-D/6-311G*

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/6-311G*
 hartrees
Energy at 0K-513.581594
Energy at 298.15K-513.582034
HF Energy-513.581594
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/6-311G*
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 1614 1614 0.00      
2 A1 751 751 0.00      
3 A1 400 400 0.00      
4 B1 156 156 0.00      
5 B2 2170 2170 1066.46      
6 B2 1070 1070 586.32      
7 B2 594 594 20.92      
8 E 1285 1285 327.40      
8 E 1285 1285 327.40      
9 E 675 675 33.62      
9 E 675 675 33.62      
10 E 564 564 1.89      
10 E 564 564 1.89      
11 E 88 88 0.10      
11 E 88 88 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 5987.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5987.9 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 wB97X-D/6-311G*
ABC
0.19312 0.04179 0.04179

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G*

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 1.292
C3 0.000 0.000 -1.292
F4 0.000 1.072 2.051
F5 0.000 -1.072 2.051
F6 1.072 0.000 -2.051
F7 -1.072 0.000 -2.051

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29241.29242.31412.31412.31412.3141
C21.29242.58481.31301.31303.51093.5109
C31.29242.58483.51093.51091.31301.3130
F42.31411.31303.51092.14354.37294.3729
F52.31411.31303.51092.14354.37294.3729
F62.31413.51091.31304.37294.37292.1435
F72.31413.51091.31304.37294.37292.1435

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.288 C1 C2 F5 125.288
C1 C3 F6 125.288 C1 C3 F7 125.288
C2 C1 C3 180.000 F4 C2 F5 109.425
F6 C3 F7 109.425
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.144      
2 C 0.381      
3 C 0.381      
4 F -0.155      
5 F -0.155      
6 F -0.155      
7 F -0.155      


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 -35.891 0.000 0.000
y 0.000 -35.891 0.000
z 0.000 0.000 -37.538
Traceless
 xyz
x 0.824 0.000 0.000
y 0.000 0.824 0.000
z 0.000 0.000 -1.647
Polar
3z2-r2-3.294
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 3.090 0.000 0.000
y 0.000 3.090 0.000
z 0.000 0.000 8.387


<r2> (average value of r2) Å2
<r2> 235.578
(<r2>)1/2 15.349