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	hartrees
Energy at 0K	-261.576282
Energy at 298.15K	-261.574333
Nuclear repulsion energy	143.176692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2292	2268	0.00
2	Σ_g	2124	2102	0.00
3	Σ_g	613	607	0.00
4	Σ_u	2255	2232	4.38
5	Σ_u	1188	1175	0.04
6	Π_g	583	577	0.00
6	Π_g	583	577	0.00
7	Π_g	285	282	0.00
7	Π_g	285	282	0.00
8	Π_u	514	509	5.27
8	Π_u	514	509	5.27
9	Π_u	112	110	8.65
9	Π_u	112	110	8.65

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	1.972
C4	0.000	0.000	-1.972
N5	0.000	0.000	3.146
N6	0.000	0.000	-3.146

	C1	C2	C3	C4	N5	N6
C1		1.2258	1.3587	2.5845	2.5333	3.7591
C2	1.2258		2.5845	1.3587	3.7591	2.5333
C3	1.3587	2.5845		3.9431	1.1747	5.1178
C4	2.5845	1.3587	3.9431		5.1178	1.1747
N5	2.5333	3.7591	1.1747	5.1178		6.2924
N6	3.7591	2.5333	5.1178	1.1747	6.2924

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/6-311G*

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	0.350
2	C	0.350
3	C	-0.198
4	C	-0.198
5	N	-0.151
6	N	-0.151

<r²>	213.157
(<r²>)^1/2	14.600

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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