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	hartrees
Energy at 0K	-260.293950
Energy at 298.15K	-260.292070
Nuclear repulsion energy	143.411774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2345	2302	0.00
2	Σ_g	2169	2128	0.00
3	Σ_g	630	618	0.00
4	Σ_u	2311	2267	5.81
5	Σ_u	1223	1200	0.01
6	Π_g	582	572	0.00
6	Π_g	582	572	0.00
7	Π_g	296	290	0.00
7	Π_g	296	290	0.00
8	Π_u	521	512	4.85
8	Π_u	521	512	4.85
9	Π_u	119	116	9.91
9	Π_u	119	116	9.91

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	1.965
C4	0.000	0.000	-1.965
N5	0.000	0.000	3.141
N6	0.000	0.000	-3.141

	C1	C2	C3	C4	N5	N6
C1		1.2272	1.3513	2.5784	2.5271	3.7543
C2	1.2272		2.5784	1.3513	3.7543	2.5271
C3	1.3513	2.5784		3.9297	1.1758	5.1056
C4	2.5784	1.3513	3.9297		5.1056	1.1758
N5	2.5271	3.7543	1.1758	5.1056		6.2814
N6	3.7543	2.5271	5.1056	1.1758	6.2814

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	0.534
2	C	0.534
3	C	-0.141
4	C	-0.141
5	N	-0.392
6	N	-0.392

<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)