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	hartrees
Energy at 0K	-261.527048
Energy at 298.15K	-261.525116
Nuclear repulsion energy	142.994034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2291	2267	0.00
2	Σ_g	2126	2104	0.00
3	Σ_g	614	607	0.00
4	Σ_u	2253	2230	4.73
5	Σ_u	1186	1174	0.02
6	Π_g	593	587	0.00
6	Π_g	593	587	0.00
7	Π_g	276	273	0.00
7	Π_g	276	273	0.00
8	Π_u	531	525	6.37
8	Π_u	531	525	6.37
9	Π_u	111	110	9.30
9	Π_u	111	110	9.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.614
C2	0.000	0.000	-0.614
C3	0.000	0.000	1.972
C4	0.000	0.000	-1.972
N5	0.000	0.000	3.150
N6	0.000	0.000	-3.150

	C1	C2	C3	C4	N5	N6
C1		1.2271	1.3589	2.5859	2.5367	3.7637
C2	1.2271		2.5859	1.3589	3.7637	2.5367
C3	1.3589	2.5859		3.9448	1.1778	5.1226
C4	2.5859	1.3589	3.9448		5.1226	1.1778
N5	2.5367	3.7637	1.1778	5.1226		6.3004
N6	3.7637	2.5367	5.1226	1.1778	6.3004

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	180.000		C1	C3	N5	180.000
C2	C1	C3	180.000		C2	C4	N6	180.000

All results from a given calculation for C₄N₂ (2-Butynedinitrile)

using model chemistry: PBEPBE/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	0.129
2	C	0.129
3	C	0.215
4	C	0.215
5	N	-0.344
6	N	-0.344

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4N2 (2-Butynedinitrile)

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

States and conformations

All results from a given calculation for C₄N₂ (2-Butynedinitrile)