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	hartrees
Energy at 0K	-351.929701
Energy at 298.15K
HF Energy	-351.929701
Nuclear repulsion energy	166.879186

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	2505	2418	0.00	506.52	0.31	0.47
2	Σ_g	1467	1416	0.00	45.06	0.33	0.49
3	Σ_g	571	551	0.00	8.19	0.22	0.36
4	Σ_u	2407	2323	381.61	0.00	0.00	0.00
5	Σ_u	1116	1077	300.73	0.00	0.00	0.00
6	Π_g	593	572	0.00	26.59	0.75	0.86
6	Π_g	593	572	0.00	26.59	0.75	0.86
7	Π_g	334	322	0.00	8.36	0.75	0.86
7	Π_g	334	322	0.00	8.36	0.75	0.86
8	Π_u	428	413	0.94	0.00	0.00	0.00
8	Π_u	428	413	0.94	0.00	0.00	0.00
9	Π_u	117	113	0.45	0.00	0.00	0.00
9	Π_u	117	113	0.45	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.681
C2	0.000	0.000	-0.681
C3	0.000	0.000	1.881
C4	0.000	0.000	-1.881
F5	0.000	0.000	3.151
F6	0.000	0.000	-3.151

	C1	C2	C3	C4	F5	F6
C1		1.3617	1.2001	2.5617	2.4703	3.8319
C2	1.3617		2.5617	1.2001	3.8319	2.4703
C3	1.2001	2.5617		3.7618	1.2702	5.0320
C4	2.5617	1.2001	3.7618		5.0320	1.2702
F5	2.4703	3.8319	1.2702	5.0320		6.3022
F6	3.8319	2.4703	5.0320	1.2702	6.3022

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: B3LYPultrafine/6-31G(2df,p)

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	-0.528
2	C	-0.528
3	C	0.465
4	C	0.465
5	F	0.063
6	F	0.063

<r²>	244.976
(<r²>)^1/2	15.652

All results from a given calculation for C4F2 (difluorobutadiyne)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄F₂ (difluorobutadiyne)