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	hartrees
Energy at 0K	-261.762591
Energy at 298.15K	-261.760305
Nuclear repulsion energy	143.460069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2425	2324	0.00
2	Σ_g	2238	2145	0.00
3	Σ_g	625	599	0.00
4	Σ_u	2372	2273	12.26
5	Σ_u	1207	1156	0.02
6	Π_g	479	459	0.00
6	Π_g	479	459	0.00
7	Π_g	211	203	0.00
7	Π_g	211	203	0.00
8	Π_u	502	481	6.64
8	Π_u	502	481	6.64
9	Π_u	110	106	10.14
9	Π_u	110	106	10.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.608
C2	0.000	0.000	-0.608
C3	0.000	0.000	1.977
C4	0.000	0.000	-1.977
N5	0.000	0.000	3.141
N6	0.000	0.000	-3.141

	C1	C2	C3	C4	N5	N6
C1		1.2165	1.3689	2.5853	2.5328	3.7492
C2	1.2165		2.5853	1.3689	3.7492	2.5328
C3	1.3689	2.5853		3.9542	1.1639	5.1181
C4	2.5853	1.3689	3.9542		5.1181	1.1639
N5	2.5328	3.7492	1.1639	5.1181		6.2820
N6	3.7492	2.5328	5.1181	1.1639	6.2820

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: mPW1PW91/aug-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	0.941
2	C	0.941
3	C	-0.607
4	C	-0.607
5	N	-0.334
6	N	-0.334

<r²>	213.285
(<r²>)^1/2	14.604

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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