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	hartrees
Energy at 0K	-261.744060
Energy at 298.15K	-261.742181
Nuclear repulsion energy	143.343753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2426	2332	0.00
2	Σ_g	2241	2154	0.00
3	Σ_g	627	602	0.00
4	Σ_u	2378	2286	8.35
5	Σ_u	1208	1161	0.18
6	Π_g	584	561	0.00
6	Π_g	584	561	0.00
7	Π_g	294	283	0.00
7	Π_g	294	283	0.00
8	Π_u	516	496	4.75
8	Π_u	516	496	4.75
9	Π_u	117	113	8.70
9	Π_u	117	113	8.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.609
C2	0.000	0.000	-0.609
C3	0.000	0.000	1.978
C4	0.000	0.000	-1.978
N5	0.000	0.000	3.143
N6	0.000	0.000	-3.143

	C1	C2	C3	C4	N5	N6
C1		1.2180	1.3689	2.5869	2.5344	3.7524
C2	1.2180		2.5869	1.3689	3.7524	2.5344
C3	1.3689	2.5869		3.9557	1.1656	5.1213
C4	2.5869	1.3689	3.9557		5.1213	1.1656
N5	2.5344	3.7524	1.1656	5.1213		6.2869
N6	3.7524	2.5344	5.1213	1.1656	6.2869

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: B1B95/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	0.376
2	C	0.376
3	C	-0.321
4	C	-0.321
5	N	-0.055
6	N	-0.055

<r²>	212.820
(<r²>)^1/2	14.588

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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