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	hartrees
Energy at 0K	-261.575890
Energy at 298.15K
HF Energy	-261.292147
Nuclear repulsion energy	142.829077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2330	2212	0.00
2	Σ_g	2157	2047	0.00
3	Σ_g	616	585	0.00
4	Σ_u	2276	2161	1.32
5	Σ_u	1186	1126	0.30
6	Π_g	542	515	0.00
7	Π_g	542	515	0.00
8	Π_g	284	270	0.00
9	Π_g	284	270	0.00
10	Π_u	515	489	5.07
11	Π_u	515	489	5.07
12	Π_u	119	113	10.39
13	Π_u	119	113	10.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.611
C2	0.000	0.000	-0.611
C3	0.000	0.000	1.979
C4	0.000	0.000	-1.979
N5	0.000	0.000	3.155
N6	0.000	0.000	-3.155

	C1	C2	C3	C4	N5	N6
C1		1.2216	1.3684	2.5900	2.5437	3.7653
C2	1.2216		2.5900	1.3684	3.7653	2.5437
C3	1.3684	2.5900		3.9583	1.1754	5.1337
C4	2.5900	1.3684	3.9583		5.1337	1.1754
N5	2.5437	3.7653	1.1754	5.1337		6.3091
N6	3.7653	2.5437	5.1337	1.1754	6.3091

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: B2PLYP/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	0.384
2	C	0.384
3	C	0.047
4	C	0.047
5	N	-0.432
6	N	-0.432

<r²>	214.447
(<r²>)^1/2	14.644

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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