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	hartrees
Energy at 0K	-261.733781
Energy at 298.15K	-261.731712
HF Energy	-261.733781
Nuclear repulsion energy	143.646354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2282	2247	0.00
2	Σ_g	2132	2099	0.00
3	Σ_g	611	602	0.00
4	Σ_u	2251	2217	7.43
5	Σ_u	1180	1162	0.00
6	Π_g	528	520	0.00
6	Π_g	528	520	0.00
7	Π_g	272	268	0.00
7	Π_g	272	268	0.00
8	Π_u	499	491	6.55
8	Π_u	499	491	6.55
9	Π_u	109	107	9.78
9	Π_u	109	107	9.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.610
C2	0.000	0.000	-0.610
C3	0.000	0.000	1.968
C4	0.000	0.000	-1.968
N5	0.000	0.000	3.136
N6	0.000	0.000	-3.136

	C1	C2	C3	C4	N5	N6
C1		1.2197	1.3579	2.5776	2.5264	3.7460
C2	1.2197		2.5776	1.3579	3.7460	2.5264
C3	1.3579	2.5776		3.9355	1.1684	5.1040
C4	2.5776	1.3579	3.9355		5.1040	1.1684
N5	2.5264	3.7460	1.1684	5.1040		6.2724
N6	3.7460	2.5264	5.1040	1.1684	6.2724

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: B97D3/aug-cc-pVTZ

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	0.549
2	C	0.549
3	C	-0.100
4	C	-0.100
5	N	-0.449
6	N	-0.449

<r²>	212.367
(<r²>)^1/2	14.573

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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