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	hartrees
Energy at 0K	-41.051175
Energy at 298.15K	-41.048873
Nuclear repulsion energy	65.603521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2665	2402	0.00
2	Σ_g	2391	2155	0.00
3	Σ_g	635	573	0.00
4	Σ_u	2543	2292	73.71
5	Σ_u	1218	1098	0.87
6	Π_g	498	449	0.00
6	Π_g	498	449	0.00
7	Π_g	167	150	0.00
7	Π_g	167	150	0.00
8	Π_u	551	497	4.53
8	Π_u	551	497	4.53
9	Π_u	123	111	10.14
9	Π_u	123	111	10.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.613
C2	0.000	0.000	-0.613
C3	0.000	0.000	2.022
C4	0.000	0.000	-2.022
N5	0.000	0.000	3.184
N6	0.000	0.000	-3.184

	C1	C2	C3	C4	N5	N6
C1		1.2261	1.4093	2.6353	2.5714	3.7974
C2	1.2261		2.6353	1.4093	3.7974	2.5714
C3	1.4093	2.6353		4.0446	1.1621	5.2067
C4	2.6353	1.4093	4.0446		5.2067	1.1621
N5	2.5714	3.7974	1.1621	5.2067		6.3688
N6	3.7974	2.5714	5.2067	1.1621	6.3688

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/CEP-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	-0.167
2	C	-0.167
3	C	-0.293
4	C	-0.293
5	N	0.460
6	N	0.460

<r²>	162.216
(<r²>)^1/2	12.736

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

using model chemistry: HF/CEP-31G

States and conformations

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