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	hartrees
Energy at 0K	-261.512631
Energy at 298.15K	-261.510627
Nuclear repulsion energy	142.496178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2295	2257	0.00
2	Σ_g	2132	2097	0.00
3	Σ_g	616	606	0.00
4	Σ_u	2261	2224	6.07
5	Σ_u	1193	1173	0.00
6	Π_g	544	535	0.00
6	Π_g	544	535	0.00
7	Π_g	285	280	0.00
7	Π_g	285	280	0.00
8	Π_u	513	505	4.35
8	Π_u	513	505	4.35
9	Π_u	116	114	9.32
9	Π_u	116	114	9.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.616
C2	0.000	0.000	-0.616
C3	0.000	0.000	1.978
C4	0.000	0.000	-1.978
N5	0.000	0.000	3.161
N6	0.000	0.000	-3.161

	C1	C2	C3	C4	N5	N6
C1		1.2325	1.3620	2.5945	2.5448	3.7773
C2	1.2325		2.5945	1.3620	3.7773	2.5448
C3	1.3620	2.5945		3.9565	1.1828	5.1394
C4	2.5945	1.3620	3.9565		5.1394	1.1828
N5	2.5448	3.7773	1.1828	5.1394		6.3222
N6	3.7773	2.5448	5.1394	1.1828	6.3222

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: PBEPBEultrafine/6-31G*

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	0.502
2	C	0.502
3	C	-0.066
4	C	-0.066
5	N	-0.436
6	N	-0.436

<r²>	214.484
(<r²>)^1/2	14.645

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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