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	hartrees
Energy at 0K	-42.252201
Energy at 298.15K	-42.250374
Nuclear repulsion energy	65.074549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2407	2324	0.00
2	Σ_g	2212	2136	0.00
3	Σ_g	612	591	0.00
4	Σ_u	2348	2268	29.09
5	Σ_u	1184	1144	0.38
6	Π_g	622	600	0.00
6	Π_g	622	600	0.00
7	Π_g	315	304	0.00
7	Π_g	315	304	0.00
8	Π_u	499	482	3.02
8	Π_u	499	482	3.02
9	Π_u	126	122	8.89
9	Π_u	126	122	8.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.627
C2	0.000	0.000	-0.627
C3	0.000	0.000	2.022
C4	0.000	0.000	-2.022
N5	0.000	0.000	3.207
N6	0.000	0.000	-3.207

	C1	C2	C3	C4	N5	N6
C1		1.2545	1.3946	2.6491	2.5797	3.8342
C2	1.2545		2.6491	1.3946	3.8342	2.5797
C3	1.3946	2.6491		4.0437	1.1852	5.2288
C4	2.6491	1.3946	4.0437		5.2288	1.1852
N5	2.5797	3.8342	1.1852	5.2288		6.4140
N6	3.8342	2.5797	5.2288	1.1852	6.4140

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: B3LYP/CEP-31G*

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	1.017
2	C	1.017
3	C	-1.470
4	C	-1.470
5	N	0.453
6	N	0.453

<r²>	162.303
(<r²>)^1/2	12.740

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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