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	hartrees
Energy at 0K	-41.217747
Energy at 298.15K	-41.216302
Nuclear repulsion energy	66.792116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2646	2390	0.00
2	Σ_g	2432	2197	0.00
3	Σ_g	626	566	0.00
4	Σ_u	2581	2332	41.06
5	Σ_u	1195	1079	0.00
6	Π_g	743	671	0.00
6	Π_g	743	671	0.00
7	Π_g	351	317	0.00
7	Π_g	351	317	0.00
8	Π_u	568	513	7.61
8	Π_u	568	513	7.61
9	Π_u	144	130	12.42
9	Π_u	144	130	12.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.594
C2	0.000	0.000	-0.594
C3	0.000	0.000	1.992
C4	0.000	0.000	-1.992
N5	0.000	0.000	3.130
N6	0.000	0.000	-3.130

	C1	C2	C3	C4	N5	N6
C1		1.1872	1.3989	2.5861	2.5365	3.7236
C2	1.1872		2.5861	1.3989	3.7236	2.5365
C3	1.3989	2.5861		3.9849	1.1376	5.1225
C4	2.5861	1.3989	3.9849		5.1225	1.1376
N5	2.5365	3.7236	1.1376	5.1225		6.2601
N6	3.7236	2.5365	5.1225	1.1376	6.2601

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: HF/CEP-121G*

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	0.676
2	C	0.676
3	C	-0.685
4	C	-0.685
5	N	0.009
6	N	0.009

<r²>	156.665
(<r²>)^1/2	12.517

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

using model chemistry: HF/CEP-121G*

States and conformations

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