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	hartrees
Energy at 0K	-261.824650
Energy at 298.15K	-261.822690
HF Energy	-261.824650
Nuclear repulsion energy	143.172682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2361	2265	0.00
2	Σ_g	2198	2109	0.00
3	Σ_g	622	597	0.00
4	Σ_u	2326	2231	11.06
5	Σ_u	1200	1152	0.01
6	Π_g	546	524	0.00
6	Π_g	546	524	0.00
7	Π_g	289	277	0.00
7	Π_g	289	277	0.00
8	Π_u	522	501	4.78
8	Π_u	522	501	4.78
9	Π_u	120	115	10.01
9	Π_u	120	115	10.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.604
C2	0.000	0.000	-0.604
C3	0.000	0.000	1.962
C4	0.000	0.000	-1.962
N5	0.000	0.000	3.135
N6	0.000	0.000	-3.135

	C1	C2	C3	C4	N5	N6
C1		1.2071	1.3585	2.5656	2.5319	3.7390
C2	1.2071		2.5656	1.3585	3.7390	2.5319
C3	1.3585	2.5656		3.9242	1.1733	5.0975
C4	2.5656	1.3585	3.9242		5.0975	1.1733
N5	2.5319	3.7390	1.1733	5.0975		6.2708
N6	3.7390	2.5319	5.0975	1.1733	6.2708

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: TPSSh/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	0.453
2	C	0.453
3	C	0.017
4	C	0.017
5	N	-0.470
6	N	-0.470

<r²>	213.051
(<r²>)^1/2	14.596

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

using model chemistry: TPSSh/6-31G*

States and conformations

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