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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: B97D3/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 B97D3/cc-pVDZ
 hartrees
Energy at 0K-513.357345
Energy at 298.15K-513.357553
HF Energy-513.357345
Nuclear repulsion energy281.021398
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 B97D3/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 1544 1531 0.00      
2 A1 714 708 0.00      
3 A1 382 379 0.00      
4 B1 145 144 0.00      
5 B2 2101 2083 922.33      
6 B2 1009 1001 522.93      
7 B2 565 560 17.29      
8 E 1205 1194 286.72      
8 E 1205 1194 286.72      
9 E 611 605 20.18      
9 E 611 605 20.18      
10 E 531 527 2.37      
10 E 531 527 2.37      
11 E 77 76 0.11      
11 E 77 76 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 5652.9 cm-1
Scaled (by 0.9915) 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 B97D3/cc-pVDZ
ABC
0.18799 0.04061 0.04061

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/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 1.308
C3 0.000 0.000 -1.308
F4 0.000 1.086 2.081
F5 0.000 -1.086 2.081
F6 1.086 0.000 -2.081
F7 -1.086 0.000 -2.081

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30811.30812.34792.34792.34792.3479
C21.30812.61611.33351.33353.55933.5593
C31.30812.61613.55933.55931.33351.3335
F42.34791.33353.55932.17264.43734.4373
F52.34791.33353.55932.17264.43734.4373
F62.34793.55931.33354.43734.43732.1726
F72.34793.55931.33354.43734.43732.1726

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.449 C1 C2 F5 125.449
C1 C3 F6 125.449 C1 C3 F7 125.449
C2 C1 C3 180.000 F4 C2 F5 109.102
F6 C3 F7 109.102
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.143      
2 C 0.137      
3 C 0.137      
4 F -0.104      
5 F -0.104      
6 F -0.104      
7 F -0.104      


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 -35.276 0.000 0.000
y 0.000 -35.276 0.000
z 0.000 0.000 -36.504
Traceless
 xyz
x 0.614 0.000 0.000
y 0.000 0.614 0.000
z 0.000 0.000 -1.228
Polar
3z2-r2-2.456
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 3.088 0.000 0.000
y 0.000 3.088 0.000
z 0.000 0.000 8.781


<r2> (average value of r2) Å2
<r2> 241.269
(<r2>)1/2 15.533