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	hartrees
Energy at 0K	-256.961824
Energy at 298.15K	-256.960042
Nuclear repulsion energy	142.917062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2848	2325	0.00
2	Σ_g	2618	2137	0.00
3	Σ_g	651	532	0.00
4	Σ_u	2730	2229	22.61
5	Σ_u	1233	1007	6.61
6	Π_g	729	595	0.00
6	Π_g	729	595	0.00
7	Π_g	328	268	0.00
7	Π_g	328	268	0.00
8	Π_u	611	499	3.86
8	Π_u	611	499	3.86
9	Π_u	131	107	9.01
9	Π_u	131	107	9.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.591
C2	0.000	0.000	-0.591
C3	0.000	0.000	1.997
C4	0.000	0.000	-1.997
N5	0.000	0.000	3.158
N6	0.000	0.000	-3.158

	C1	C2	C3	C4	N5	N6
C1		1.1812	1.4066	2.5877	2.5671	3.7482
C2	1.1812		2.5877	1.4066	3.7482	2.5671
C3	1.4066	2.5877		3.9943	1.1605	5.1548
C4	2.5877	1.4066	3.9943		5.1548	1.1605
N5	2.5671	3.7482	1.1605	5.1548		6.3153
N6	3.7482	2.5671	5.1548	1.1605	6.3153

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: HF/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	0.028
2	C	0.028
3	C	0.096
4	C	0.096
5	N	-0.124
6	N	-0.124

<r²>	213.418
(<r²>)^1/2	14.609

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

using model chemistry: HF/STO-3G

States and conformations

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