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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: wB97X-D/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-113.608048
Energy at 298.15K-113.608428
HF Energy-113.608048
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/CEP-121G*
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 1586 1586 0.00      
2 A1 737 737 0.00      
3 A1 387 387 0.00      
4 B1 152 152 0.00      
5 B2 2121 2121 1089.07      
6 B2 1058 1058 573.69      
7 B2 575 575 21.00      
8 E 1279 1279 333.10      
8 E 1279 1279 333.10      
9 E 639 639 32.83      
9 E 639 639 32.83      
10 E 550 550 1.07      
10 E 550 550 1.07      
11 E 99 99 0.08      
11 E 99 99 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 5874.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5874.6 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/CEP-121G*
ABC
0.18959 0.04107 0.04107

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-121G*

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 1.304
C3 0.000 0.000 -1.304
F4 0.000 1.082 2.069
F5 0.000 -1.082 2.069
F6 1.082 0.000 -2.069
F7 -1.082 0.000 -2.069

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30361.30362.33432.33432.33432.3343
C21.30362.60731.32481.32483.54153.5415
C31.30362.60733.54153.54151.32481.3248
F42.33431.32483.54152.16344.41094.4109
F52.33431.32483.54152.16344.41094.4109
F62.33433.54151.32484.41094.41092.1634
F72.33433.54151.32484.41094.41092.1634

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.267 C1 C2 F5 125.267
C1 C3 F6 125.267 C1 C3 F7 125.267
C2 C1 C3 180.000 F4 C2 F5 109.465
F6 C3 F7 109.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.192      
2 C 0.244      
3 C 0.244      
4 F -0.170      
5 F -0.170      
6 F -0.170      
7 F -0.170      


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 -35.883 0.000 0.000
y 0.000 -35.883 0.000
z 0.000 0.000 -37.552
Traceless
 xyz
x 0.835 0.000 0.000
y 0.000 0.835 0.000
z 0.000 0.000 -1.669
Polar
3z2-r2-3.339
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 3.535 0.000 0.000
y 0.000 3.535 0.000
z 0.000 0.000 9.165


<r2> (average value of r2) Å2
<r2> 188.931
(<r2>)1/2 13.745