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	hartrees
Energy at 0K	-113.471013
Energy at 298.15K	-113.470980
HF Energy	-113.471013
Nuclear repulsion energy	145.623955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1526	1478	0.00
2	A₁	674	652	0.00
3	A₁	351	340	0.00
4	B₁	145	140	0.00
5	B₂	2153	2085	882.94
6	B₂	954	924	424.64
7	B₂	510	494	26.15
8	E	1147	1111	266.41
8	E	1147	1111	266.41
9	E	548	531	34.97
9	E	548	531	34.97
10	E	494	479	0.32
10	E	494	479	0.32
11	E	85	82	0.20
11	E	85	82	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.330
C3	0.000	0.000	-1.330
F4	0.000	1.125	2.129
F5	0.000	-1.125	2.129
F6	1.125	0.000	-2.129
F7	-1.125	0.000	-2.129

	C1	C2	C3	F4	F5	F6	F7
C1		1.3298	1.3298	2.4083	2.4083	2.4083	2.4083
C2	1.3298		2.6596	1.3802	1.3802	3.6375	3.6375
C3	1.3298	2.6596		3.6375	3.6375	1.3802	1.3802
F4	2.4083	1.3802	3.6375		2.2501	4.5462	4.5462
F5	2.4083	1.3802	3.6375	2.2501		4.5462	4.5462
F6	2.4083	3.6375	1.3802	4.5462	4.5462		2.2501
F7	2.4083	3.6375	1.3802	4.5462	4.5462	2.2501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	125.401	C1	C2	F5	125.401
C1	C3	F6	125.401	C1	C3	F7	125.401
C2	C1	C3	180.000	F4	C2	F5	109.197
F6	C3	F7	109.197

All results from a given calculation for F₂CCCF₂ (tetrafluoroallene)

using model chemistry: B3LYP/CEP-31G

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	0.332
2	C	0.063
3	C	0.063
4	F	-0.114
5	F	-0.114
6	F	-0.114
7	F	-0.114

<r²>	201.090
(<r²>)^1/2	14.181

All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for F₂CCCF₂ (tetrafluoroallene)