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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: BLYP/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 BLYP/cc-pVDZ
 hartrees
Energy at 0K-513.560381
Energy at 298.15K-513.560545
HF Energy-513.560381
Nuclear repulsion energy279.420588
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 BLYP/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 1517 1519 0.00      
2 A1 700 702 0.00      
3 A1 375 376 0.00      
4 B1 142 142 0.00      
5 B2 2071 2074 871.38      
6 B2 989 991 493.76      
7 B2 553 554 15.85      
8 E 1174 1176 267.23      
8 E 1174 1176 267.23      
9 E 600 601 17.75      
9 E 600 601 17.75      
10 E 522 523 1.76      
10 E 522 523 1.76      
11 E 82 82 0.05      
11 E 82 82 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 5551.4 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 5560.3 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 BLYP/cc-pVDZ
ABC
0.18556 0.04020 0.04020

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/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 1.312
C3 0.000 0.000 -1.312
F4 0.000 1.093 2.092
F5 0.000 -1.093 2.092
F6 1.093 0.000 -2.092
F7 -1.093 0.000 -2.092

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.31171.31172.36072.36072.36072.3607
C21.31172.62331.34341.34343.57523.5752
C31.31172.62333.57523.57521.34341.3434
F42.36071.34343.57522.18674.46104.4610
F52.36071.34343.57522.18674.46104.4610
F62.36073.57521.34344.46104.46102.1867
F72.36073.57521.34344.46104.46102.1867

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.523 C1 C2 F5 125.523
C1 C3 F6 125.523 C1 C3 F7 125.523
C2 C1 C3 180.000 F4 C2 F5 108.954
F6 C3 F7 108.954
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.241      
2 C 0.052      
3 C 0.052      
4 F -0.086      
5 F -0.086      
6 F -0.086      
7 F -0.086      


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 -35.394 0.000 0.000
y 0.000 -35.394 0.000
z 0.000 0.000 -36.847
Traceless
 xyz
x 0.726 0.000 0.000
y 0.000 0.726 0.000
z 0.000 0.000 -1.452
Polar
3z2-r2-2.905
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 3.116 0.000 0.000
y 0.000 3.116 0.000
z 0.000 0.000 8.943


<r2> (average value of r2) Å2
<r2> 243.677
(<r2>)1/2 15.610