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	hartrees
Energy at 0K	-261.750408
Energy at 298.15K	-261.748567
Nuclear repulsion energy	144.130453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2424	2314	0.00
2	Σ_g	2249	2147	0.00
3	Σ_g	625	597	0.00
4	Σ_u	2382	2274	9.53
5	Σ_u	1204	1149	0.00
6	Π_g	610	582	0.00
6	Π_g	610	582	0.00
7	Π_g	289	276	0.00
7	Π_g	289	276	0.00
8	Π_u	541	517	8.16
8	Π_u	541	517	8.16
9	Π_u	116	111	10.45
9	Π_u	116	111	10.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.604
C2	0.000	0.000	-0.604
C3	0.000	0.000	1.967
C4	0.000	0.000	-1.967
N5	0.000	0.000	3.127
N6	0.000	0.000	-3.127

	C1	C2	C3	C4	N5	N6
C1		1.2087	1.3630	2.5718	2.5221	3.7309
C2	1.2087		2.5718	1.3630	3.7309	2.5221
C3	1.3630	2.5718		3.9348	1.1591	5.0939
C4	2.5718	1.3630	3.9348		5.0939	1.1591
N5	2.5221	3.7309	1.1591	5.0939		6.2530
N6	3.7309	2.5221	5.0939	1.1591	6.2530

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: mPW1PW91/6-31G(2df,p)

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	0.070
2	C	0.070
3	C	0.254
4	C	0.254
5	N	-0.324
6	N	-0.324

<r²>	210.815
(<r²>)^1/2	14.519

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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