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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: MP3=FULL/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 MP3=FULL/6-311G**
 hartrees
Energy at 0K-512.714156
Energy at 298.15K-512.714679
HF Energy-511.386517
Nuclear repulsion energy285.013691
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 MP3=FULL/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 1639 1639 0.00      
2 A1 754 754 0.00      
3 A1 403 403 0.00      
4 B1 163 163 0.00      
5 B2 2193 2193 900.17      
6 B2 1095 1095 528.73      
7 B2 600 600 20.84      
8 E 1345 1345 306.26      
8 E 1345 1345 306.26      
9 E 663 663 35.79      
9 E 663 663 35.79      
10 E 570 570 1.35      
10 E 570 570 1.35      
11 E 99 99 0.01      
11 E 99 99 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 6101.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6101.5 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 MP3=FULL/6-311G**
ABC
0.19295 0.04175 0.04175

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 1.298
C3 0.000 0.000 -1.298
F4 0.000 1.072 2.051
F5 0.000 -1.072 2.051
F6 1.072 0.000 -2.051
F7 -1.072 0.000 -2.051

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29801.29802.31432.31432.31432.3143
C21.29802.59591.31021.31023.51633.5163
C31.29802.59593.51633.51631.31021.3102
F42.31431.31023.51632.14454.37314.3731
F52.31431.31023.51632.14454.37314.3731
F62.31433.51631.31024.37314.37312.1445
F72.31433.51631.31024.37314.37312.1445

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.076 C1 C2 F5 125.076
C1 C3 F6 125.076 C1 C3 F7 125.076
C2 C1 C3 180.000 F4 C2 F5 109.848
F6 C3 F7 109.848
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability