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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CCD/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 CCD/cc-pVTZ
 hartrees
Energy at 0K-512.882644
Energy at 298.15K-512.883145
HF Energy-511.449801
Nuclear repulsion energy285.354032
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/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 1638 1529 0.00      
2 A1 756 706 0.00      
3 A1 403 376 0.00      
4 B1 164 153 0.00      
5 B2 2188 2043 934.29      
6 B2 1096 1023 514.59      
7 B2 599 560 19.86      
8 E 1341 1252 274.44      
8 E 1341 1252 274.44      
9 E 656 613 24.43      
9 E 656 613 24.43      
10 E 570 532 1.13      
10 E 570 532 1.13      
11 E 93 87 0.00      
11 E 93 87 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 6082.1 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5678.8 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/cc-pVTZ
ABC
0.19356 0.04185 0.04185

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.295
C3 0.000 0.000 -1.295
F4 0.000 1.071 2.049
F5 0.000 -1.071 2.049
F6 1.071 0.000 -2.049
F7 -1.071 0.000 -2.049

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.29531.29532.31182.31182.31182.3118
C21.29532.59061.30921.30923.51143.5114
C31.29532.59063.51143.51141.30921.3092
F42.31181.30923.51142.14114.36874.3687
F52.31181.30923.51142.14114.36874.3687
F62.31183.51141.30924.36874.36872.1411
F72.31183.51141.30924.36874.36872.1411

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.147 C1 C2 F5 125.147
C1 C3 F6 125.147 C1 C3 F7 125.147
C2 C1 C3 180.000 F4 C2 F5 109.707
F6 C3 F7 109.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability