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	hartrees
Energy at 0K	-258.446339
Energy at 298.15K	-258.444053
Nuclear repulsion energy	140.205868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2430	2168	0.00
2	Σ_g	2227	1988	0.00
3	Σ_g	611	545	0.00
4	Σ_u	2324	2074	46.59
5	Σ_u	1169	1043	16.20
6	Π_g	580	517	0.00
6	Π_g	580	517	0.00
7	Π_g	275	245	0.00
7	Π_g	275	245	0.00
8	Π_u	520	464	1.95
8	Π_u	520	464	1.95
9	Π_u	112	100	6.37
9	Π_u	112	100	6.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.612
C2	0.000	0.000	-0.612
C3	0.000	0.000	2.006
C4	0.000	0.000	-2.006
N5	0.000	0.000	3.215
N6	0.000	0.000	-3.215

	C1	C2	C3	C4	N5	N6
C1		1.2249	1.3938	2.6187	2.6024	3.8273
C2	1.2249		2.6187	1.3938	3.8273	2.6024
C3	1.3938	2.6187		4.0125	1.2086	5.2211
C4	2.6187	1.3938	4.0125		5.2211	1.2086
N5	2.6024	3.8273	1.2086	5.2211		6.4297
N6	3.8273	2.6024	5.2211	1.2086	6.4297

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/STO-3G

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	0.022
2	C	0.022
3	C	0.089
4	C	0.089
5	N	-0.111
6	N	-0.111

<r²>	218.826
(<r²>)^1/2	14.793

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

using model chemistry: B3LYP/STO-3G

States and conformations

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