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: B3LYPultrafine/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at B3LYPultrafine/6-311G*
 hartrees
Energy at 0K-513.735880
Energy at 298.15K-513.736278
HF Energy-513.735880
Nuclear repulsion energy283.650568
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 B3LYPultrafine/6-311G*
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 1582 1528 0.00      
2 A1 735 710 0.00      
3 A1 393 380 0.00      
4 B1 154 149 0.00      
5 B2 2137 2065 996.23      
6 B2 1041 1006 565.95      
7 B2 582 563 19.55      
8 E 1238 1196 308.83      
8 E 1238 1196 308.83      
9 E 656 634 28.19      
9 E 656 634 28.19      
10 E 555 536 1.02      
10 E 555 536 1.02      
11 E 95 92 0.02      
11 E 95 92 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 5855.0 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 5657.7 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 B3LYPultrafine/6-311G*
ABC
0.19098 0.04143 0.04143

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311G*

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 1.294
C3 0.000 0.000 -1.294
F4 0.000 1.078 2.060
F5 0.000 -1.078 2.060
F6 1.078 0.000 -2.060
F7 -1.078 0.000 -2.060

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29391.29392.32502.32502.32502.3250
C21.29392.58771.32241.32243.52293.5229
C31.29392.58773.52293.52291.32241.3224
F42.32501.32243.52292.15554.39324.3932
F52.32501.32243.52292.15554.39324.3932
F62.32503.52291.32244.39324.39322.1555
F72.32503.52291.32244.39324.39322.1555

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.414 C1 C2 F5 125.414
C1 C3 F6 125.414 C1 C3 F7 125.414
C2 C1 C3 180.000 F4 C2 F5 109.172
F6 C3 F7 109.172
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.087      
2 C 0.355      
3 C 0.355      
4 F -0.156      
5 F -0.156      
6 F -0.156      
7 F -0.156      


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 -36.004 0.000 0.000
y 0.000 -36.004 0.000
z 0.000 0.000 -37.988
Traceless
 xyz
x 0.992 0.000 0.000
y 0.000 0.992 0.000
z 0.000 0.000 -1.985
Polar
3z2-r2-3.969
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 3.125 0.000 0.000
y 0.000 3.125 0.000
z 0.000 0.000 8.530


<r2> (average value of r2) Å2
<r2> 237.597
(<r2>)1/2 15.414