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	hartrees
Energy at 0K	-352.037904
Energy at 298.15K
HF Energy	-352.037904
Nuclear repulsion energy	166.715521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ_g	2464	2383	0.00	660.35	0.23	0.37
2	Σ_g	1439	1392	0.00	49.42	0.43	0.60
3	Σ_g	564	545	0.00	9.98	0.14	0.24
4	Σ_u	2369	2290	401.85	0.00	0.00	0.00
5	Σ_u	1090	1054	359.42	0.00	0.00	0.00
6	Π_g	524	507	0.00	19.82	0.75	0.86
6	Π_g	524	507	0.00	19.82	0.75	0.86
7	Π_g	316	305	0.00	10.14	0.75	0.86
7	Π_g	316	305	0.00	10.14	0.75	0.86
8	Π_u	398	385	0.86	0.00	0.00	0.00
8	Π_u	398	385	0.86	0.00	0.00	0.00
9	Π_u	113	109	0.50	0.00	0.00	0.00
9	Π_u	113	109	0.50	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.682
C2	0.000	0.000	-0.682
C3	0.000	0.000	1.880
C4	0.000	0.000	-1.880
F5	0.000	0.000	3.154
F6	0.000	0.000	-3.154

	C1	C2	C3	C4	F5	F6
C1		1.3650	1.1975	2.5625	2.4719	3.8369
C2	1.3650		2.5625	1.1975	3.8369	2.4719
C3	1.1975	2.5625		3.7600	1.2744	5.0344
C4	2.5625	1.1975	3.7600		5.0344	1.2744
F5	2.4719	3.8369	1.2744	5.0344		6.3088
F6	3.8369	2.4719	5.0344	1.2744	6.3088

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: B3LYP/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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Number	Element	Mulliken
1	C	-0.285
2	C	-0.285
3	C	0.659
4	C	0.659
5	F	-0.374
6	F	-0.374

<r²>	246.299
(<r²>)^1/2	15.694

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)