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: B97D3/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at B97D3/6-311G*
 hartrees
Energy at 0K-513.471043
Energy at 298.15K-513.471254
HF Energy-513.471043
Nuclear repulsion energy281.998599
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 B97D3/6-311G*
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 1534 1534 0.00      
2 A1 712 712 0.00      
3 A1 384 384 0.00      
4 B1 145 145 0.00      
5 B2 2086 2086 955.70      
6 B2 1005 1005 550.70      
7 B2 568 568 17.99      
8 E 1182 1182 305.52      
8 E 1182 1182 305.52      
9 E 618 618 23.27      
9 E 618 618 23.27      
10 E 537 537 1.15      
10 E 537 537 1.15      
11 E 78 78 0.07      
11 E 78 78 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 5631.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5631.9 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 B97D3/6-311G*
ABC
0.18861 0.04097 0.04097

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G*

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 1.300
C3 0.000 0.000 -1.300
F4 0.000 1.084 2.072
F5 0.000 -1.084 2.072
F6 1.084 0.000 -2.072
F7 -1.084 0.000 -2.072

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30041.30042.33832.33832.33832.3383
C21.30042.60091.33071.33073.54223.5422
C31.30042.60093.54223.54221.33071.3307
F42.33831.33073.54222.16904.41804.4180
F52.33831.33073.54222.16904.41804.4180
F62.33833.54221.33074.41804.41802.1690
F72.33833.54221.33074.41804.41802.1690

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.417 C1 C2 F5 125.417
C1 C3 F6 125.417 C1 C3 F7 125.417
C2 C1 C3 180.000 F4 C2 F5 109.166
F6 C3 F7 109.166
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.066      
2 C 0.329      
3 C 0.329      
4 F -0.148      
5 F -0.148      
6 F -0.148      
7 F -0.148      


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 -35.719 0.000 0.000
y 0.000 -35.719 0.000
z 0.000 0.000 -37.357
Traceless
 xyz
x 0.819 0.000 0.000
y 0.000 0.819 0.000
z 0.000 0.000 -1.638
Polar
3z2-r2-3.275
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 3.247 0.000 0.000
y 0.000 3.247 0.000
z 0.000 0.000 8.833


<r2> (average value of r2) Å2
<r2> 239.786
(<r2>)1/2 15.485