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	hartrees
Energy at 0K	-261.649885
Energy at 298.15K	-261.648037
HF Energy	-261.649885
Nuclear repulsion energy	142.683099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2288	2249	0.00
2	Σ_g	2134	2097	0.00
3	Σ_g	613	602	0.00
4	Σ_u	2257	2218	11.75
5	Σ_u	1185	1164	0.00
6	Π_g	605	594	0.00
6	Π_g	605	594	0.00
7	Π_g	294	289	0.00
7	Π_g	294	289	0.00
8	Π_u	538	529	3.06
8	Π_u	538	529	3.06
9	Π_u	117	115	9.67
9	Π_u	117	115	9.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.615
C2	0.000	0.000	-0.615
C3	0.000	0.000	1.977
C4	0.000	0.000	-1.977
N5	0.000	0.000	3.157
N6	0.000	0.000	-3.157

	C1	C2	C3	C4	N5	N6
C1		1.2291	1.3629	2.5920	2.5426	3.7717
C2	1.2291		2.5920	1.3629	3.7717	2.5426
C3	1.3629	2.5920		3.9549	1.1797	5.1346
C4	2.5920	1.3629	3.9549		5.1346	1.1797
N5	2.5426	3.7717	1.1797	5.1346		6.3143
N6	3.7717	2.5426	5.1346	1.1797	6.3143

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: B97D3/6-31+G**

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	1.837
2	C	1.837
3	C	-1.275
4	C	-1.275
5	N	-0.562
6	N	-0.562

<r²>	214.862
(<r²>)^1/2	14.658

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

using model chemistry: B97D3/6-31+G**

States and conformations

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