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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-509.219547
Energy at 298.15K-509.219831
HF Energy-508.480054
Nuclear repulsion energy278.050304
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 MP2/3-21G*
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 1576 1500 0.00      
2 A1 710 676 0.00      
3 A1 385 366 0.00      
4 B1 153 145 0.00      
5 B2 2164 2058 766.47      
6 B2 1039 989 347.28      
7 B2 562 535 22.71      
8 E 1282 1220 226.52      
8 E 1282 1220 226.52      
9 E 682 649 57.96      
9 E 682 649 57.96      
10 E 559 532 2.20      
10 E 559 532 2.20      
11 E 64 61 0.03      
11 E 64 61 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 5882.5 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 5596.0 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 MP2/3-21G*
ABC
0.18207 0.04008 0.04008

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

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 1.104 2.096
F5 0.000 -1.104 2.096
F6 1.104 0.000 -2.096
F7 -1.104 0.000 -2.096

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29761.29762.36892.36892.36892.3689
C21.29762.59521.36231.36233.56863.5686
C31.29762.59523.56863.56861.36231.3623
F42.36891.36233.56862.20764.47324.4732
F52.36891.36233.56862.20764.47324.4732
F62.36893.56861.36234.47324.47322.2076
F72.36893.56861.36234.47324.47322.2076

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.879 C1 C2 F5 125.879
C1 C3 F6 125.879 C1 C3 F7 125.879
C2 C1 C3 180.000 F4 C2 F5 108.243
F6 C3 F7 108.243
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability