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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: B97D3/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-513.554922
Energy at 298.15K-513.555161
HF Energy-513.554922
Nuclear repulsion energy282.292888
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/Def2TZVPP
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 1533 1512 0.00      
2 A1 714 705 0.00      
3 A1 384 378 0.00      
4 B1 149 147 0.00      
5 B2 2072 2044 983.73      
6 B2 1007 994 555.76      
7 B2 567 560 17.91      
8 E 1175 1159 285.97      
8 E 1175 1159 285.97      
9 E 613 605 15.52      
9 E 613 605 15.52      
10 E 538 531 1.13      
10 E 538 531 1.13      
11 E 83 82 0.03      
11 E 83 82 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 5621.9 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 5544.9 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/Def2TZVPP
ABC
0.18891 0.04107 0.04107

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/Def2TZVPP

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 1.299
C3 0.000 0.000 -1.299
F4 0.000 1.084 2.069
F5 0.000 -1.084 2.069
F6 1.084 0.000 -2.069
F7 -1.084 0.000 -2.069

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29911.29912.33572.33572.33572.3357
C21.29912.59821.32941.32943.53833.5383
C31.29912.59823.53833.53831.32941.3294
F42.33571.32943.53832.16734.41294.4129
F52.33571.32943.53832.16734.41294.4129
F62.33573.53831.32944.41294.41292.1673
F72.33573.53831.32944.41294.41292.1673

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.398 C1 C2 F5 125.398
C1 C3 F6 125.398 C1 C3 F7 125.398
C2 C1 C3 180.000 F4 C2 F5 109.204
F6 C3 F7 109.204
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.219      
2 C 0.357      
3 C 0.357      
4 F -0.124      
5 F -0.124      
6 F -0.124      
7 F -0.124      


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 -35.969 0.000 0.000
y 0.000 -35.969 0.000
z 0.000 0.000 -37.514
Traceless
 xyz
x 0.772 0.000 0.000
y 0.000 0.772 0.000
z 0.000 0.000 -1.545
Polar
3z2-r2-3.090
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 4.185 0.000 0.000
y 0.000 4.185 0.000
z 0.000 0.000 9.642


<r2> (average value of r2) Å2
<r2> 239.440
(<r2>)1/2 15.474