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	hartrees
Energy at 0K	-351.494121
Energy at 298.15K
HF Energy	-350.273134
Nuclear repulsion energy	166.256098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2476	2372
2	Σ_g	1441	1380
3	Σ_g	554	531
4	Σ_u	2362	2262
5	Σ_u	1088	1042
6	Π_g	413	396
6	Π_g	413	396
7	Π_g	311	298
7	Π_g	311	298
8	Π_u	373	357
8	Π_u	373	357
9	Π_u	111	106
9	Π_u	111	106

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.685
C2	0.000	0.000	-0.685
C3	0.000	0.000	1.887
C4	0.000	0.000	-1.887
F5	0.000	0.000	3.163
F6	0.000	0.000	-3.163

	C1	C2	C3	C4	F5	F6
C1		1.3710	1.2016	2.5726	2.4779	3.8488
C2	1.3710		2.5726	1.2016	3.8488	2.4779
C3	1.2016	2.5726		3.7742	1.2763	5.0504
C4	2.5726	1.2016	3.7742		5.0504	1.2763
F5	2.4779	3.8488	1.2763	5.0504		6.3267
F6	3.8488	2.4779	5.0504	1.2763	6.3267

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	180.000		C1	C3	F5	180.000
C2	C1	C3	180.000		C2	C4	F6	180.000

All results from a given calculation for C₄F₂ (difluorobutadiyne)

using model chemistry: CCSD(T)=FULL/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
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)