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	hartrees
Energy at 0K	-258.376487
Energy at 298.15K	-258.374006
Nuclear repulsion energy	138.915880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2284	2114	0.00
2	Σ_g	2080	1924	0.00
3	Σ_g	594	550	0.00
4	Σ_u	2178	2015	52.64
5	Σ_u	1140	1055	20.04
6	Π_g	526	487	0.00
6	Π_g	526	487	0.00
7	Π_g	257	238	0.00
7	Π_g	257	238	0.00
8	Π_u	491	454	1.42
8	Π_u	491	454	1.42
9	Π_u	107	99	5.49
9	Π_u	107	99	5.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.622
C2	0.000	0.000	-0.622
C3	0.000	0.000	2.015
C4	0.000	0.000	-2.015
N5	0.000	0.000	3.244
N6	0.000	0.000	-3.244

	C1	C2	C3	C4	N5	N6
C1		1.2431	1.3933	2.6364	2.6223	3.8655
C2	1.2431		2.6364	1.3933	3.8655	2.6223
C3	1.3933	2.6364		4.0297	1.2291	5.2588
C4	2.6364	1.3933	4.0297		5.2588	1.2291
N5	2.6223	3.8655	1.2291	5.2588		6.4878
N6	3.8655	2.6223	5.2588	1.2291	6.4878

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: BLYP/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	0.020
2	C	0.020
3	C	0.085
4	C	0.085
5	N	-0.105
6	N	-0.105

<r²>	221.850
(<r²>)^1/2	14.895

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

using model chemistry: BLYP/STO-3G

States and conformations

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