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	hartrees
Energy at 0K	-513.744304
Energy at 298.15K	-513.744498
HF Energy	-513.744304
Nuclear repulsion energy	280.771842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1507	1502	0.00
2	A₁	702	700	0.00
3	A₁	377	376	0.00
4	B₁	145	145	0.00
5	B₂	2049	2043	928.18
6	B₂	987	984	526.02
7	B₂	556	555	16.47
8	E	1145	1142	264.49
8	E	1145	1142	264.49
9	E	602	600	14.65
9	E	602	600	14.65
10	E	529	527	0.60
10	E	529	527	0.60
11	E	83	83	0.00
11	E	83	83	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.301
C3	0.000	0.000	-1.301
F4	0.000	1.091	2.079
F5	0.000	-1.091	2.079
F6	1.091	0.000	-2.079
F7	-1.091	0.000	-2.079

	C1	C2	C3	F4	F5	F6	F7
C1		1.3009	1.3009	2.3475	2.3475	2.3475	2.3475
C2	1.3009		2.6018	1.3397	1.3397	3.5512	3.5512
C3	1.3009	2.6018		3.5512	3.5512	1.3397	1.3397
F4	2.3475	1.3397	3.5512		2.1816	4.4343	4.4343
F5	2.3475	1.3397	3.5512	2.1816		4.4343	4.4343
F6	2.3475	3.5512	1.3397	4.4343	4.4343		2.1816
F7	2.3475	3.5512	1.3397	4.4343	4.4343	2.1816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	125.490	C1	C2	F5	125.490
C1	C3	F6	125.490	C1	C3	F7	125.490
C2	C1	C3	180.000	F4	C2	F5	109.019
F6	C3	F7	109.019

All results from a given calculation for F₂CCCF₂ (tetrafluoroallene)

using model chemistry: BLYP/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	-0.232
2	C	0.351
3	C	0.351
4	F	-0.118
5	F	-0.118
6	F	-0.118
7	F	-0.118

<r²>	241.680
(<r²>)^1/2	15.546

All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for F₂CCCF₂ (tetrafluoroallene)