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	hartrees
Energy at 0K	-510.731630
Energy at 298.15K	-510.731835
HF Energy	-510.731630
Nuclear repulsion energy	276.859955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1518	1509	0.00
2	A₁	687	683	0.00
3	A₁	370	367	0.00
4	B₁	136	135	0.00
5	B₂	2103	2089	759.05
6	B₂	994	988	327.74
7	B₂	537	533	17.85
8	E	1188	1180	203.63
8	E	1188	1180	203.63
9	E	652	648	31.12
9	E	652	648	31.12
10	E	527	524	3.11
10	E	527	524	3.11
11	E	89	88	0.09
11	E	89	88	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.300
C3	0.000	0.000	-1.300
F4	0.000	1.108	2.106
F5	0.000	-1.108	2.106
F6	1.108	0.000	-2.106
F7	-1.108	0.000	-2.106

	C1	C2	C3	F4	F5	F6	F7
C1		1.2999	1.2999	2.3794	2.3794	2.3794	2.3794
C2	1.2999		2.5999	1.3700	1.3700	3.5813	3.5813
C3	1.2999	2.5999		3.5813	3.5813	1.3700	1.3700
F4	2.3794	1.3700	3.5813		2.2162	4.4934	4.4934
F5	2.3794	1.3700	3.5813	2.2162		4.4934	4.4934
F6	2.3794	3.5813	1.3700	4.4934	4.4934		2.2162
F7	2.3794	3.5813	1.3700	4.4934	4.4934	2.2162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	126.021	C1	C2	F5	126.021
C1	C3	F6	126.021	C1	C3	F7	126.021
C2	C1	C3	180.000	F4	C2	F5	107.958
F6	C3	F7	107.958

All results from a given calculation for F₂CCCF₂ (tetrafluoroallene)

using model chemistry: BLYP/3-21G*

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	0.132
2	C	0.326
3	C	0.326
4	F	-0.196
5	F	-0.196
6	F	-0.196
7	F	-0.196

<r²>	246.626
(<r²>)^1/2	15.704

All results from a given calculation for F2CCCF2 (tetrafluoroallene)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for F₂CCCF₂ (tetrafluoroallene)