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	hartrees
Energy at 0K	-260.300297
Energy at 298.15K	-260.298454
Nuclear repulsion energy	144.436554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2683	2443	0.00
2	Σ_g	2453	2234	0.00
3	Σ_g	637	580	0.00
4	Σ_u	2611	2378	35.57
5	Σ_u	1217	1109	0.06
6	Π_g	580	528	0.00
6	Π_g	580	528	0.00
7	Π_g	279	254	0.00
7	Π_g	279	254	0.00
8	Π_u	551	501	10.75
8	Π_u	551	501	10.75
9	Π_u	122	111	12.29
9	Π_u	122	111	12.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.595
C2	0.000	0.000	-0.595
C3	0.000	0.000	1.987
C4	0.000	0.000	-1.987
N5	0.000	0.000	3.123
N6	0.000	0.000	-3.123

	C1	C2	C3	C4	N5	N6
C1		1.1893	1.3922	2.5816	2.5286	3.7180
C2	1.1893		2.5816	1.3922	3.7180	2.5286
C3	1.3922	2.5816		3.9738	1.1364	5.1102
C4	2.5816	1.3922	3.9738		5.1102	1.1364
N5	2.5286	3.7180	1.1364	5.1102		6.2466
N6	3.7180	2.5286	5.1102	1.1364	6.2466

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/aug-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	1.052
2	C	1.052
3	C	-0.759
4	C	-0.759
5	N	-0.292
6	N	-0.292

<r²>	212.613
(<r²>)^1/2	14.581

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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