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	hartrees
Energy at 0K	-261.722092
Energy at 298.15K	-261.720175
Nuclear repulsion energy	143.592544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2422	2313	0.00
2	Σ_g	2248	2146	0.00
3	Σ_g	625	597	0.00
4	Σ_u	2383	2275	10.18
5	Σ_u	1206	1151	0.00
6	Π_g	559	534	0.00
6	Π_g	559	534	0.00
7	Π_g	292	279	0.00
7	Π_g	292	279	0.00
8	Π_u	522	499	5.27
8	Π_u	522	499	5.27
9	Π_u	120	114	10.18
9	Π_u	120	114	10.18

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	1.973
C4	0.000	0.000	-1.973
N5	0.000	0.000	3.138
N6	0.000	0.000	-3.138

	C1	C2	C3	C4	N5	N6
C1		1.2147	1.3658	2.5805	2.5307	3.7454
C2	1.2147		2.5805	1.3658	3.7454	2.5307
C3	1.3658	2.5805		3.9463	1.1649	5.1112
C4	2.5805	1.3658	3.9463		5.1112	1.1649
N5	2.5307	3.7454	1.1649	5.1112		6.2760
N6	3.7454	2.5307	5.1112	1.1649	6.2760

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: B1B95/6-31G**

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	0.395
2	C	0.395
3	C	0.020
4	C	0.020
5	N	-0.415
6	N	-0.415

<r²>	212.142
(<r²>)^1/2	14.565

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

using model chemistry: B1B95/6-31G**

States and conformations

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