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	hartrees
Energy at 0K	-260.377911
Energy at 298.15K	-260.376669
Nuclear repulsion energy	143.769043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2417	2332	0.00
2	Σ_g	2216	2138	0.00
3	Σ_g	623	601	0.00
4	Σ_u	2344	2262	3.87
5	Σ_u	1197	1155	0.08
6	Π_g	945	912	0.00
6	Π_g	945	912	0.00
7	Π_g	350	338	0.00
7	Π_g	350	338	0.00
8	Π_u	714	689	1.62
8	Π_u	714	689	1.62
9	Π_u	121	117	6.77
9	Π_u	121	117	6.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
C2	0.000	0.000	-0.607
C3	0.000	0.000	1.963
C4	0.000	0.000	-1.963
N5	0.000	0.000	3.134
N6	0.000	0.000	-3.134

	C1	C2	C3	C4	N5	N6
C1		1.2138	1.3560	2.5698	2.5269	3.7407
C2	1.2138		2.5698	1.3560	3.7407	2.5269
C3	1.3560	2.5698		3.9259	1.1708	5.0967
C4	2.5698	1.3560	3.9259		5.0967	1.1708
N5	2.5269	3.7407	1.1708	5.0967		6.2675
N6	3.7407	2.5269	5.0967	1.1708	6.2675

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: B3LYP/3-21G

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	ESP
1	C	0.274	-0.123
2	C	0.274	-0.123
3	C	0.162	0.486
4	C	0.162	0.486
5	N	-0.435	-0.363
6	N	-0.435	-0.363

<r²>	211.467
(<r²>)^1/2	14.542

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

using model chemistry: B3LYP/3-21G

States and conformations

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