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	hartrees
Energy at 0K	-261.523131
Energy at 298.15K	-261.521294
Nuclear repulsion energy	142.471876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2290	2264	0.00
2	Σ_g	2126	2102	0.00
3	Σ_g	614	607	0.00
4	Σ_u	2254	2228	9.69
5	Σ_u	1189	1176	0.01
6	Π_g	607	601	0.00
6	Π_g	607	601	0.00
7	Π_g	294	291	0.00
7	Π_g	294	291	0.00
8	Π_u	541	535	3.17
8	Π_u	541	535	3.17
9	Π_u	118	116	9.29
9	Π_u	118	116	9.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.616
C2	0.000	0.000	-0.616
C3	0.000	0.000	1.979
C4	0.000	0.000	-1.979
N5	0.000	0.000	3.162
N6	0.000	0.000	-3.162

	C1	C2	C3	C4	N5	N6
C1		1.2325	1.3627	2.5951	2.5454	3.7779
C2	1.2325		2.5951	1.3627	3.7779	2.5454
C3	1.3627	2.5951		3.9578	1.1828	5.1405
C4	2.5951	1.3627	3.9578		5.1405	1.1828
N5	2.5454	3.7779	1.1828	5.1405		6.3233
N6	3.7779	2.5454	5.1405	1.1828	6.3233

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: PBEPBE/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	1.960
2	C	1.960
3	C	-1.360
4	C	-1.360
5	N	-0.600
6	N	-0.600

<r²>	215.380
(<r²>)^1/2	14.676

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

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

States and conformations

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