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	hartrees
Energy at 0K	-260.329686
Energy at 298.15K	-260.328046
Nuclear repulsion energy	145.198501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2687	2430	0.00
2	Σ_g	2457	2222	0.00
3	Σ_g	635	575	0.00
4	Σ_u	2621	2370	28.54
5	Σ_u	1215	1099	0.05
6	Π_g	653	590	0.00
6	Π_g	653	590	0.00
7	Π_g	320	290	0.00
7	Π_g	320	290	0.00
8	Π_u	570	515	9.33
8	Π_u	570	515	9.33
9	Π_u	127	115	11.57
9	Π_u	127	115	11.57

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	1.977
C4	0.000	0.000	-1.977
N5	0.000	0.000	3.107
N6	0.000	0.000	-3.107

	C1	C2	C3	C4	N5	N6
C1		1.1817	1.3866	2.5683	2.5163	3.6980
C2	1.1817		2.5683	1.3866	3.6980	2.5163
C3	1.3866	2.5683		3.9549	1.1297	5.0846
C4	2.5683	1.3866	3.9549		5.0846	1.1297
N5	2.5163	3.6980	1.1297	5.0846		6.2143
N6	3.6980	2.5163	5.0846	1.1297	6.2143

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/6-311G*

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	CHELPG	ESP
1	C	0.409	-0.081	-0.084
2	C	0.409	-0.081	-0.084
3	C	-0.150	0.520	0.490
4	C	-0.150	0.520	0.490
5	N	-0.258	-0.439	-0.406
6	N	-0.258	-0.439	-0.406

<r²>	210.450
(<r²>)^1/2	14.507

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

using model chemistry: HF/6-311G*

States and conformations

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