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	hartrees
Energy at 0K	-260.214387
Energy at 298.15K	-260.212463
Nuclear repulsion energy	142.954845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2356	2309	0.00
2	Σ_g	2133	2089	0.00
3	Σ_g	629	616	0.00
4	Σ_u	2277	2231	11.45
5	Σ_u	1219	1194	0.06
6	Π_g	614	601	0.00
6	Π_g	614	601	0.00
7	Π_g	280	275	0.00
7	Π_g	280	275	0.00
8	Π_u	508	498	0.60
8	Π_u	508	498	0.60
9	Π_u	112	110	8.97
9	Π_u	112	110	8.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.615
C2	0.000	0.000	-0.615
C3	0.000	0.000	1.965
C4	0.000	0.000	-1.965
N5	0.000	0.000	3.151
N6	0.000	0.000	-3.151

	C1	C2	C3	C4	N5	N6
C1		1.2299	1.3501	2.5800	2.5357	3.7656
C2	1.2299		2.5800	1.3501	3.7656	2.5357
C3	1.3501	2.5800		3.9300	1.1857	5.1157
C4	2.5800	1.3501	3.9300		5.1157	1.1857
N5	2.5357	3.7656	1.1857	5.1157		6.3013
N6	3.7656	2.5357	5.1157	1.1857	6.3013

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: LSDA/6-31G

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	0.202
2	C	0.202
3	C	-0.164
4	C	-0.164
5	N	-0.038
6	N	-0.038

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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