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	hartrees
Energy at 0K	-261.824262
Energy at 298.15K	-261.822551
Nuclear repulsion energy	143.346827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2385	2299	0.00
2	Σ_g	2219	2140	0.00
3	Σ_g	620	598	0.00
4	Σ_u	2347	2263	16.48
5	Σ_u	1196	1153	0.02
6	Π_g	649	626	0.00
6	Π_g	649	626	0.00
7	Π_g	310	298	0.00
7	Π_g	310	298	0.00
8	Π_u	555	535	4.46
8	Π_u	555	535	4.46
9	Π_u	123	119	10.45
9	Π_u	123	119	10.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.608
C2	0.000	0.000	-0.608
C3	0.000	0.000	1.976
C4	0.000	0.000	-1.976
N5	0.000	0.000	3.143
N6	0.000	0.000	-3.143

	C1	C2	C3	C4	N5	N6
C1		1.2169	1.3672	2.5842	2.5349	3.7518
C2	1.2169		2.5842	1.3672	3.7518	2.5349
C3	1.3672	2.5842		3.9514	1.1676	5.1191
C4	2.5842	1.3672	3.9514		5.1191	1.1676
N5	2.5349	3.7518	1.1676	5.1191		6.2867
N6	3.7518	2.5349	5.1191	1.1676	6.2867

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/6-31+G**

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	ESP
1	C	1.188	-0.079
2	C	1.188	-0.079
3	C	-0.570	0.466
4	C	-0.570	0.466
5	N	-0.618	-0.386
6	N	-0.618	-0.386

<r²>	213.699
(<r²>)^1/2	14.618

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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