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	hartrees
Energy at 0K	-260.356406
Energy at 298.15K	-260.354746
Nuclear repulsion energy	145.462572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2675	2431	0.00
2	Σ_g	2454	2230	0.00
3	Σ_g	633	575	0.00
4	Σ_u	2612	2374	33.70
5	Σ_u	1209	1098	0.04
6	Π_g	641	582	0.00
6	Π_g	641	582	0.00
7	Π_g	317	288	0.00
7	Π_g	317	288	0.00
8	Π_u	565	513	11.87
8	Π_u	565	513	11.87
9	Π_u	125	113	12.65
9	Π_u	125	113	12.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.589
C2	0.000	0.000	-0.589
C3	0.000	0.000	1.975
C4	0.000	0.000	-1.975
N5	0.000	0.000	3.102
N6	0.000	0.000	-3.102

	C1	C2	C3	C4	N5	N6
C1		1.1784	1.3859	2.5643	2.5125	3.6910
C2	1.1784		2.5643	1.3859	3.6910	2.5125
C3	1.3859	2.5643		3.9501	1.1267	5.0768
C4	2.5643	1.3859	3.9501		5.0768	1.1267
N5	2.5125	3.6910	1.1267	5.0768		6.2035
N6	3.6910	2.5125	5.0768	1.1267	6.2035

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/6-311+G(3df,2p)

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	0.435
2	C	0.435
3	C	0.736
4	C	0.736
5	N	-1.171
6	N	-1.171

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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