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	hartrees
Energy at 0K	-261.384887
Energy at 298.15K	-261.382710
Nuclear repulsion energy	142.338022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ_g	2230	2161
2	Σ_g	2022	1960
3	Σ_g	590	572
4	Σ_u	2141	2075
5	Σ_u	1136	1101
6	Π_g	501	486
6	Π_g	501	486
7	Π_g	266	258
7	Π_g	266	257
8	Π_u	476	461
8	Π_u	476	461
9	Π_u	110	106
9	Π_u	109	106

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.613
C2	0.000	0.000	-0.613
C3	0.000	0.000	1.986
C4	0.000	0.000	-1.986
N5	0.000	0.000	3.166
N6	0.000	0.000	-3.166

	C1	C2	C3	C4	N5	N6
C1		1.2256	1.3728	2.5983	2.5528	3.7784
C2	1.2256		2.5983	1.3728	3.7784	2.5528
C3	1.3728	2.5983		3.9711	1.1801	5.1512
C4	2.5983	1.3728	3.9711		5.1512	1.1801
N5	2.5528	3.7784	1.1801	5.1512		6.3313
N6	3.7784	2.5528	5.1512	1.1801	6.3313

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: MP4/cc-pVTZ

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 C4N2 (2-Butynedinitrile)

using model chemistry: MP4/cc-pVTZ

States and conformations

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