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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CCD/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 CCD/3-21G
 hartrees
Energy at 0K-509.221817
Energy at 298.15K-509.222142
HF Energy-508.480669
Nuclear repulsion energy278.470837
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 CCD/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 1590 1546 0.00      
2 A1 709 690 0.00      
3 A1 383 373 0.00      
4 B1 158 154 0.00      
5 B2 2199 2138 548.02      
6 B2 1050 1021 303.50      
7 B2 556 541 20.88      
8 E 1316 1280 203.91      
8 E 1316 1280 203.91      
9 E 671 653 55.23      
9 E 671 653 55.23      
10 E 552 537 0.57      
10 E 552 537 0.57      
11 E 75 73 0.06      
11 E 75 73 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 5937.0 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 5772.6 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 CCD/3-21G
ABC
0.18144 0.04030 0.04030

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.299
C3 0.000 0.000 -1.299
F4 0.000 1.106 2.088
F5 0.000 -1.106 2.088
F6 1.106 0.000 -2.088
F7 -1.106 0.000 -2.088

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29861.29862.36292.36292.36292.3629
C21.29862.59721.35871.35873.56273.5627
C31.29862.59723.56273.56271.35871.3587
F42.36291.35873.56272.21144.45954.4595
F52.36291.35873.56272.21144.45954.4595
F62.36293.56271.35874.45954.45952.2114
F72.36293.56271.35874.45954.45952.2114

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.531 C1 C2 F5 125.531
C1 C3 F6 125.531 C1 C3 F7 125.531
C2 C1 C3 180.000 F4 C2 F5 108.937
F6 C3 F7 108.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability