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	hartrees
Energy at 0K	-261.793769
Energy at 298.15K	-261.791820
HF Energy	-261.793769
Nuclear repulsion energy	144.424832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2466	2359	0.00
2	Σ_g	2271	2172	0.00
3	Σ_g	616	589	0.00
4	Σ_u	2403	2299	13.09
5	Σ_u	1181	1130	0.01
6	Π_g	572	547	0.00
6	Π_g	572	547	0.00
7	Π_g	282	270	0.00
7	Π_g	282	270	0.00
8	Π_u	513	491	8.21
8	Π_u	513	491	8.21
9	Π_u	112	107	10.56
9	Π_u	112	107	10.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.593
C2	0.000	0.000	-0.593
C3	0.000	0.000	1.959
C4	0.000	0.000	-1.959
N5	0.000	0.000	3.111
N6	0.000	0.000	-3.111

	C1	C2	C3	C4	N5	N6
C1		1.1855	1.3660	2.5515	2.5185	3.7040
C2	1.1855		2.5515	1.3660	3.7040	2.5185
C3	1.3660	2.5515		3.9174	1.1525	5.0700
C4	2.5515	1.3660	3.9174		5.0700	1.1525
N5	2.5185	3.7040	1.1525	5.0700		6.2225
N6	3.7040	2.5185	5.0700	1.1525	6.2225

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: wB97X-D/aug-cc-pVTZ

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	0.553
2	C	0.553
3	C	-0.037
4	C	-0.037
5	N	-0.517
6	N	-0.517

<r²>	211.074
(<r²>)^1/2	14.528

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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