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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-512.383664
Energy at 298.15K-512.384359
HF Energy-511.388470
Nuclear repulsion energy287.321077
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 CISD/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 1701 1574 0.00      
2 A1 786 728 0.00      
3 A1 418 386 0.00      
4 B1 170 157 0.00      
5 B2 2272 2102 1150.94      
6 B2 1130 1045 616.62      
7 B2 622 576 23.76      
8 E 1388 1284 339.20      
8 E 1388 1284 339.20      
9 E 723 669 44.85      
9 E 723 669 44.85      
10 E 598 554 1.98      
10 E 598 554 1.98      
11 E 110 102 0.03      
11 E 110 102 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 6368.4 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 5892.7 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 CISD/6-311G*
ABC
0.19648 0.04240 0.04240

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 1.286
C3 0.000 0.000 -1.286
F4 0.000 1.063 2.036
F5 0.000 -1.063 2.036
F6 1.063 0.000 -2.036
F7 -1.063 0.000 -2.036

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.28631.28632.29642.29642.29642.2964
C21.28632.57261.30031.30033.48793.4879
C31.28632.57263.48793.48791.30031.3003
F42.29641.30033.48792.12514.34004.3400
F52.29641.30033.48792.12514.34004.3400
F62.29643.48791.30034.34004.34002.1251
F72.29643.48791.30034.34004.34002.1251

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.198 C1 C2 F5 125.198
C1 C3 F6 125.198 C1 C3 F7 125.198
C2 C1 C3 180.000 F4 C2 F5 109.605
F6 C3 F7 109.605
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability