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	hartrees
Energy at 0K	-261.531594
Energy at 298.15K	-261.529623
Nuclear repulsion energy	142.226434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2299	2285	0.00
2	Σ_g	2125	2113	0.00
3	Σ_g	617	613	0.00
4	Σ_u	2256	2243	4.60
5	Σ_u	1193	1186	0.13
6	Π_g	560	557	0.00
6	Π_g	560	557	0.00
7	Π_g	286	284	0.00
7	Π_g	286	284	0.00
8	Π_u	503	500	3.51
8	Π_u	503	500	3.51
9	Π_u	114	113	7.79
9	Π_u	114	113	7.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.618
C2	0.000	0.000	-0.618
C3	0.000	0.000	1.983
C4	0.000	0.000	-1.983
N5	0.000	0.000	3.167
N6	0.000	0.000	-3.167

	C1	C2	C3	C4	N5	N6
C1		1.2355	1.3657	2.6012	2.5494	3.7848
C2	1.2355		2.6012	1.3657	3.7848	2.5494
C3	1.3657	2.6012		3.9669	1.1836	5.1506
C4	2.6012	1.3657	3.9669		5.1506	1.1836
N5	2.5494	3.7848	1.1836	5.1506		6.3342
N6	3.7848	2.5494	5.1506	1.1836	6.3342

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: PBEPBE/cc-pVDZ

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	0.404
2	C	0.404
3	C	-0.354
4	C	-0.354
5	N	-0.050
6	N	-0.050

<r²>	215.227
(<r²>)^1/2	14.671

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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