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	hartrees
Energy at 0K	-513.783598
Energy at 298.15K	-513.783938
HF Energy	-513.783598
Nuclear repulsion energy	283.568413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1573	1523	0.00
2	A₁	733	709	0.00
3	A₁	389	377	0.00
4	B₁	153	148	0.00
5	B₂	2118	2050	1011.96
6	B₂	1042	1009	547.96
7	B₂	575	557	19.79
8	E	1231	1192	280.23
8	E	1231	1192	280.23
9	E	628	608	18.28
9	E	628	608	18.28
10	E	549	531	1.55
10	E	549	531	1.55
11	E	87	84	0.03
11	E	87	84	0.03

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	1.077	2.062
F5	0.000	-1.077	2.062
F6	1.077	0.000	-2.062
F7	-1.077	0.000	-2.062

	C1	C2	C3	F4	F5	F6	F7
C1		1.2947	1.2947	2.3262	2.3262	2.3262	2.3262
C2	1.2947		2.5894	1.3225	1.3225	3.5251	3.5251
C3	1.2947	2.5894		3.5251	3.5251	1.3225	1.3225
F4	2.3262	1.3225	3.5251		2.1545	4.3960	4.3960
F5	2.3262	1.3225	3.5251	2.1545		4.3960	4.3960
F6	2.3262	3.5251	1.3225	4.3960	4.3960		2.1545
F7	2.3262	3.5251	1.3225	4.3960	4.3960	2.1545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	125.454	C1	C2	F5	125.454
C1	C3	F6	125.454	C1	C3	F7	125.454
C2	C1	C3	180.000	F4	C2	F5	109.093
F6	C3	F7	109.093

All results from a given calculation for F₂CCCF₂ (tetrafluoroallene)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	-0.308
2	C	0.385
3	C	0.385
4	F	-0.116
5	F	-0.116
6	F	-0.116
7	F	-0.116

<r²>	237.604
(<r²>)^1/2	15.414

All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for F₂CCCF₂ (tetrafluoroallene)