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All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: CCSD=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-512.424583
Energy at 298.15K-512.425027
HF Energy-511.277648
Nuclear repulsion energy282.674131
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 CCSD=FULL/cc-pVDZ
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 1620 1620 0.00      
2 A1 742 742 0.00      
3 A1 397 397 0.00      
4 B1 160 160 0.00      
5 B2 2184 2184 875.19      
6 B2 1070 1070 517.15      
7 B2 588 588 20.13      
8 E 1329 1329 290.81      
8 E 1329 1329 290.81      
9 E 646 646 32.61      
9 E 646 646 32.61      
10 E 557 557 2.62      
10 E 557 557 2.62      
11 E 96 96 0.04      
11 E 96 96 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 6007.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6007.2 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 CCSD=FULL/cc-pVDZ
ABC
0.19040 0.04101 0.04101

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVDZ

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 1.310
C3 0.000 0.000 -1.310
F4 0.000 1.079 2.070
F5 0.000 -1.079 2.070
F6 1.079 0.000 -2.070
F7 -1.079 0.000 -2.070

Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C11.30971.30972.33462.33462.33462.3346
C21.30972.61931.32041.32043.54803.5480
C31.30972.61933.54803.54801.32041.3204
F42.33461.32043.54802.15884.41274.4127
F52.33461.32043.54802.15884.41274.4127
F62.33463.54801.32044.41274.41272.1588
F72.33463.54801.32044.41274.41272.1588

picture of tetrafluoroallene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 125.166 C1 C2 F5 125.166
C1 C3 F6 125.166 C1 C3 F7 125.166
C2 C1 C3 180.000 F4 C2 F5 109.668
F6 C3 F7 109.668
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability