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	hartrees
Energy at 0K	-260.279815
Energy at 298.15K	-260.278580
Nuclear repulsion energy	143.977251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2443	2333	0.00
2	Σ_g	2233	2132	0.00
3	Σ_g	626	598	0.00
4	Σ_u	2366	2259	3.67
5	Σ_u	1203	1149	0.07
6	Π_g	950	907	0.00
6	Π_g	950	907	0.00
7	Π_g	353	337	0.00
7	Π_g	353	337	0.00
8	Π_u	714	682	1.71
8	Π_u	714	682	1.71
9	Π_u	123	117	6.57
9	Π_u	123	117	6.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.606
C2	0.000	0.000	-0.606
C3	0.000	0.000	1.961
C4	0.000	0.000	-1.961
N5	0.000	0.000	3.129
N6	0.000	0.000	-3.129

	C1	C2	C3	C4	N5	N6
C1		1.2115	1.3552	2.5667	2.5236	3.7351
C2	1.2115		2.5667	1.3552	3.7351	2.5236
C3	1.3552	2.5667		3.9218	1.1684	5.0902
C4	2.5667	1.3552	3.9218		5.0902	1.1684
N5	2.5236	3.7351	1.1684	5.0902		6.2586
N6	3.7351	2.5236	5.0902	1.1684	6.2586

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: B1B95/3-21G*

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	0.229
2	C	0.229
3	C	0.211
4	C	0.211
5	N	-0.440
6	N	-0.440

<r²>	210.926
(<r²>)^1/2	14.523

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

using model chemistry: B1B95/3-21G*

States and conformations

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