return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: HF/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-511.443665
Energy at 298.15K-511.444467
HF Energy-511.443665
Nuclear repulsion energy289.523173
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 HF/6-311+G(3df,2p)
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 1732 1573 0.00      
2 A1 812 738 0.00      
3 A1 431 392 0.00      
4 B1 178 162 0.00      
5 B2 2290 2081 1309.65      
6 B2 1163 1057 681.28      
7 B2 645 586 23.99      
8 E 1425 1294 309.72      
8 E 1425 1294 309.72      
9 E 745 677 30.29      
9 E 745 677 30.29      
10 E 621 564 1.52      
10 E 621 564 1.52      
11 E 109 99 0.01      
11 E 109 99 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 6524.4 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 5928.1 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 HF/6-311+G(3df,2p)
ABC
0.20065 0.04292 0.04292

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

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 1.281
C3 0.000 0.000 -1.281
F4 0.000 1.051 2.024
F5 0.000 -1.051 2.024
F6 1.051 0.000 -2.024
F7 -1.051 0.000 -2.024

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.28101.28102.28112.28112.28112.2811
C21.28102.56211.28771.28773.46863.4686
C31.28102.56213.46863.46861.28771.2877
F42.28111.28773.46862.10294.31314.3131
F52.28111.28773.46862.10294.31314.3131
F62.28113.46861.28774.31314.31312.1029
F72.28113.46861.28774.31314.31312.1029

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.258 C1 C2 F5 125.258
C1 C3 F6 125.258 C1 C3 F7 125.258
C2 C1 C3 180.000 F4 C2 F5 109.484
F6 C3 F7 109.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.833      
2 C 0.546      
3 C 0.546      
4 F -0.481      
5 F -0.481      
6 F -0.481      
7 F -0.481      


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 -36.415 0.000 0.000
y 0.000 -36.415 0.000
z 0.000 0.000 -38.273
Traceless
 xyz
x 0.929 0.000 0.000
y 0.000 0.929 0.000
z 0.000 0.000 -1.859
Polar
3z2-r2-3.717
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 4.142 0.000 0.000
y 0.000 4.142 0.000
z 0.000 0.000 8.816


<r2> (average value of r2) Å2
<r2> 230.151
(<r2>)1/2 15.171