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	hartrees
Energy at 0K	-42.202825
Energy at 298.15K	-42.201048
Nuclear repulsion energy	65.548061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2335	2275	0.00
2	Σ_g	2112	2058	0.00
3	Σ_g	597	582	0.00
4	Σ_u	2240	2183	21.82
5	Σ_u	1154	1125	0.00
6	Π_g	618	603	0.00
6	Π_g	618	603	0.00
7	Π_g	303	296	0.00
7	Π_g	303	296	0.00
8	Π_u	512	499	0.63
8	Π_u	512	499	0.63
9	Π_u	133	130	9.06
9	Π_u	133	130	9.06

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	1.994
C4	0.000	0.000	-1.994
N5	0.000	0.000	3.184
N6	0.000	0.000	-3.184

	C1	C2	C3	C4	N5	N6
C1		1.2288	1.3798	2.6085	2.5694	3.7981
C2	1.2288		2.6085	1.3798	3.7981	2.5694
C3	1.3798	2.6085		3.9883	1.1896	5.1779
C4	2.6085	1.3798	3.9883		5.1779	1.1896
N5	2.5694	3.7981	1.1896	5.1779		6.3675
N6	3.7981	2.5694	5.1779	1.1896	6.3675

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-121G

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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Number	Element	Mulliken
1	C	1.144
2	C	1.144
3	C	-1.514
4	C	-1.514
5	N	0.369
6	N	0.369

<r²>	160.286
(<r²>)^1/2	12.660

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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