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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: wB97X-D/CEP-31G

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-31G
 hartrees
Energy at 0K-113.444686
Energy at 298.15K-113.444760
HF Energy-113.444686
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-31G
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 1559 1559 0.00      
2 A1 692 692 0.00      
3 A1 356 356 0.00      
4 B1 146 146 0.00      
5 B2 2204 2204 925.79      
6 B2 984 984 419.42      
7 B2 519 519 29.33      
8 E 1201 1201 277.66      
8 E 1201 1201 277.66      
9 E 582 582 43.16      
9 E 582 582 43.16      
10 E 506 506 0.01      
10 E 506 506 0.01      
11 E 86 86 0.20      
11 E 86 86 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 5604.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5604.9 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/CEP-31G
ABC
0.17711 0.03913 0.03913

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G

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 1.328
C3 0.000 0.000 -1.328
F4 0.000 1.119 2.118
F5 0.000 -1.119 2.118
F6 1.119 0.000 -2.118
F7 -1.119 0.000 -2.118

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.32811.32812.39552.39552.39552.3955
C21.32812.65621.36981.36983.62323.6232
C31.32812.65623.62323.62321.36981.3698
F42.39551.36983.62322.23834.52194.5219
F52.39551.36983.62322.23834.52194.5219
F62.39553.62321.36984.52194.52192.2383
F72.39553.62321.36984.52194.52192.2383

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.212 C1 C2 F5 125.212
C1 C3 F6 125.212 C1 C3 F7 125.212
C2 C1 C3 180.000 F4 C2 F5 109.576
F6 C3 F7 109.576
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.250      
2 C 0.116      
3 C 0.116      
4 F -0.120      
5 F -0.120      
6 F -0.120      
7 F -0.120      


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 -37.433 0.000 0.000
y 0.000 -37.433 0.000
z 0.000 0.000 -42.303
Traceless
 xyz
x 2.435 0.000 0.000
y 0.000 2.435 0.000
z 0.000 0.000 -4.869
Polar
3z2-r2-9.739
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 2.930 0.000 0.000
y 0.000 2.930 0.000
z 0.000 0.000 9.104


<r2> (average value of r2) Å2
<r2> 199.176
(<r2>)1/2 14.113