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	hartrees
Energy at 0K	-260.290648
Energy at 298.15K	-260.289426
Nuclear repulsion energy	143.961160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2452	2340	0.00
2	Σ_g	2239	2137	0.00
3	Σ_g	628	600	0.00
4	Σ_u	2374	2266	4.39
5	Σ_u	1208	1153	0.09
6	Π_g	953	910	0.00
6	Π_g	953	910	0.00
7	Π_g	353	337	0.00
7	Π_g	353	337	0.00
8	Π_u	718	685	1.82
8	Π_u	718	685	1.82
9	Π_u	122	116	6.73
9	Π_u	122	116	6.73

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	3.130
N6	0.000	0.000	-3.130

	C1	C2	C3	C4	N5	N6
C1		1.2119	1.3551	2.5670	2.5237	3.7356
C2	1.2119		2.5670	1.3551	3.7356	2.5237
C3	1.3551	2.5670		3.9220	1.1686	5.0907
C4	2.5670	1.3551	3.9220		5.0907	1.1686
N5	2.5237	3.7356	1.1686	5.0907		6.2593
N6	3.7356	2.5237	5.0907	1.1686	6.2593

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: mPW1PW91/3-21G

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	0.241
2	C	0.241
3	C	0.217
4	C	0.217
5	N	-0.458
6	N	-0.458

<r²>	211.069
(<r²>)^1/2	14.528

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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