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	hartrees
Energy at 0K	-41.083802
Energy at 298.15K	-41.082131
Nuclear repulsion energy	66.449887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2636	2405	0.00
2	Σ_g	2362	2156	0.00
3	Σ_g	626	571	0.00
4	Σ_u	2518	2298	63.15
5	Σ_u	1203	1098	0.36
6	Π_g	621	566	0.00
6	Π_g	621	566	0.00
7	Π_g	292	267	0.00
7	Π_g	292	267	0.00
8	Π_u	576	526	2.98
8	Π_u	576	526	2.98
9	Π_u	139	127	10.71
9	Π_u	139	127	10.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.598
C2	0.000	0.000	-0.598
C3	0.000	0.000	1.989
C4	0.000	0.000	-1.989
N5	0.000	0.000	3.144
N6	0.000	0.000	-3.144

	C1	C2	C3	C4	N5	N6
C1		1.1962	1.3911	2.5873	2.5460	3.7422
C2	1.1962		2.5873	1.3911	3.7422	2.5460
C3	1.3911	2.5873		3.9784	1.1549	5.1333
C4	2.5873	1.3911	3.9784		5.1333	1.1549
N5	2.5460	3.7422	1.1549	5.1333		6.2882
N6	3.7422	2.5460	5.1333	1.1549	6.2882

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	0.718
2	C	0.718
3	C	-0.993
4	C	-0.993
5	N	0.275
6	N	0.275

<r²>	158.144
(<r²>)^1/2	12.576

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)