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/aug-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 HF/aug-cc-pVDZ
 hartrees
Energy at 0K-511.315458
Energy at 298.15K-511.316213
HF Energy-511.315458
Nuclear repulsion energy287.226661
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/aug-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 1726 1572 0.00      
2 A1 792 722 0.00      
3 A1 422 384 0.00      
4 B1 176 160 0.00      
5 B2 2314 2107 1280.68      
6 B2 1134 1033 664.52      
7 B2 625 569 23.28      
8 E 1395 1270 305.72      
8 E 1395 1270 305.72      
9 E 731 666 28.90      
9 E 731 666 28.90      
10 E 612 557 1.21      
10 E 612 557 1.21      
11 E 109 100 0.00      
11 E 109 100 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6441.5 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 5865.6 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 HF/aug-cc-pVDZ
ABC
0.19710 0.04230 0.04230

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-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 1.287
C3 0.000 0.000 -1.287
F4 0.000 1.061 2.039
F5 0.000 -1.061 2.039
F6 1.061 0.000 -2.039
F7 -1.061 0.000 -2.039

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.28751.28752.29862.29862.29862.2986
C21.28752.57501.30021.30023.49173.4917
C31.28752.57503.49173.49171.30021.3002
F42.29861.30023.49172.12184.34554.3455
F52.29861.30023.49172.12184.34554.3455
F62.29863.49171.30024.34554.34552.1218
F72.29863.49171.30024.34554.34552.1218

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.318 C1 C2 F5 125.318
C1 C3 F6 125.318 C1 C3 F7 125.318
C2 C1 C3 180.000 F4 C2 F5 109.363
F6 C3 F7 109.363
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.151      
2 C 1.722      
3 C 1.722      
4 F -0.573      
5 F -0.573      
6 F -0.573      
7 F -0.573      


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 -36.670 0.000 0.000
y 0.000 -36.670 0.000
z 0.000 0.000 -38.738
Traceless
 xyz
x 1.034 0.000 0.000
y 0.000 1.034 0.000
z 0.000 0.000 -2.068
Polar
3z2-r2-4.137
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 4.168 0.000 0.000
y 0.000 4.168 0.000
z 0.000 0.000 8.984


<r2> (average value of r2) Å2
<r2> 233.432
(<r2>)1/2 15.278