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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: MP3/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-512.885667
Energy at 298.15K-512.886166
HF Energy-511.450055
Nuclear repulsion energy285.565706
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/cc-pVTZ
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 1640 1550 0.00      
2 A1 760 718 0.00      
3 A1 404 382 0.00      
4 B1 164 155 0.00      
5 B2 2182 2061 946.11      
6 B2 1102 1041 520.60      
7 B2 602 569 20.43      
8 E 1347 1272 276.52      
8 E 1347 1272 276.52      
9 E 654 618 24.63      
9 E 654 618 24.63      
10 E 571 540 1.25      
10 E 571 540 1.25      
11 E 91 86 0.01      
11 E 91 86 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 6089.8 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 5753.0 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/cc-pVTZ
ABC
0.19408 0.04188 0.04188

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

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 1.296
C3 0.000 0.000 -1.296
F4 0.000 1.069 2.048
F5 0.000 -1.069 2.048
F6 1.069 0.000 -2.048
F7 -1.069 0.000 -2.048

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29561.29562.31052.31052.31052.3105
C21.29562.59111.30751.30753.51063.5106
C31.29562.59113.51063.51061.30751.3075
F42.31051.30753.51062.13824.36674.3667
F52.31051.30753.51062.13824.36674.3667
F62.31053.51061.30754.36674.36672.1382
F72.31053.51061.30754.36674.36672.1382

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.149 C1 C2 F5 125.149
C1 C3 F6 125.149 C1 C3 F7 125.149
C2 C1 C3 180.000 F4 C2 F5 109.702
F6 C3 F7 109.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability