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	hartrees
Energy at 0K	-261.736692
Energy at 298.15K	-261.734762
Nuclear repulsion energy	142.922862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2400	2309	0.00
2	Σ_g	2185	2102	0.00
3	Σ_g	623	599	0.00
4	Σ_u	2318	2229	19.50
5	Σ_u	1200	1155	0.07
6	Π_g	605	582	0.00
6	Π_g	605	582	0.00
7	Π_g	283	272	0.00
7	Π_g	283	272	0.00
8	Π_u	502	483	0.67
8	Π_u	502	483	0.67
9	Π_u	115	111	9.40
9	Π_u	115	111	9.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.610
C2	0.000	0.000	-0.610
C3	0.000	0.000	1.974
C4	0.000	0.000	-1.974
N5	0.000	0.000	3.152
N6	0.000	0.000	-3.152

	C1	C2	C3	C4	N5	N6
C1		1.2209	1.3636	2.5845	2.5419	3.7628
C2	1.2209		2.5845	1.3636	3.7628	2.5419
C3	1.3636	2.5845		3.9480	1.1783	5.1263
C4	2.5845	1.3636	3.9480		5.1263	1.1783
N5	2.5419	3.7628	1.1783	5.1263		6.3046
N6	3.7628	2.5419	5.1263	1.1783	6.3046

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: B3LYP/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	0.104
2	C	0.104
3	C	-0.036
4	C	-0.036
5	N	-0.068
6	N	-0.068

<r²>	214.096
(<r²>)^1/2	14.632

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

using model chemistry: B3LYP/6-31G

States and conformations

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