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	hartrees
Energy at 0K	-351.230890
Energy at 298.15K
HF Energy	-350.268219
Nuclear repulsion energy	165.299777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2449	2359
2	Σ_g	1415	1363
3	Σ_g	547	527
4	Σ_u	2334	2249
5	Σ_u	1069	1029
6	Π_g	286	276
6	Π_g	286	276
7	Π_g	15i	15i
7	Π_g	16i	15i
8	Π_u	275	265
8	Π_u	275	265
9	Π_u	88	85
9	Π_u	88	85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.690
C2	0.000	0.000	-0.690
C3	0.000	0.000	1.897
C4	0.000	0.000	-1.897
F5	0.000	0.000	3.181
F6	0.000	0.000	-3.181

	C1	C2	C3	C4	F5	F6
C1		1.3806	1.2067	2.5873	2.4911	3.8717
C2	1.3806		2.5873	1.2067	3.8717	2.4911
C3	1.2067	2.5873		3.7940	1.2844	5.0784
C4	2.5873	1.2067	3.7940		5.0784	1.2844
F5	2.4911	3.8717	1.2844	5.0784		6.3628
F6	3.8717	2.4911	5.0784	1.2844	6.3628

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: QCISD(T)/TZVP

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: QCISD(T)/TZVP

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)