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	hartrees
Energy at 0K	-351.561083
Energy at 298.15K
HF Energy	-350.265488
Nuclear repulsion energy	165.742177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2391	2391
2	Σ_g	1431	1431
3	Σ_g	549	549
4	Σ_u	2281	2281
5	Σ_u	1070	1070
6	Π_g	473	473
6	Π_g	473	473
7	Π_g	304	304
7	Π_g	304	304
8	Π_u	360	360
8	Π_u	360	360
9	Π_u	107	107
9	Π_u	107	107

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.686
C2	0.000	0.000	-0.686
C3	0.000	0.000	1.896
C4	0.000	0.000	-1.896
F5	0.000	0.000	3.173
F6	0.000	0.000	-3.173

	C1	C2	C3	C4	F5	F6
C1		1.3720	1.2099	2.5819	2.4869	3.8589
C2	1.3720		2.5819	1.2099	3.8589	2.4869
C3	1.2099	2.5819		3.7918	1.2770	5.0688
C4	2.5819	1.2099	3.7918		5.0688	1.2770
F5	2.4869	3.8589	1.2770	5.0688		6.3458
F6	3.8589	2.4869	5.0688	1.2770	6.3458

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: MP4=FULL/6-311+G(3df,2p)

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: MP4=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)