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	hartrees
Energy at 0K	-261.832825
Energy at 298.15K	-261.831052
HF Energy	-261.832825
Nuclear repulsion energy	143.157886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2356	2268	0.00
2	Σ_g	2192	2109	0.00
3	Σ_g	620	597	0.00
4	Σ_u	2319	2232	15.26
5	Σ_u	1197	1152	0.02
6	Π_g	619	596	0.00
7	Π_g	619	596	0.00
8	Π_g	301	290	0.00
9	Π_g	301	290	0.00
10	Π_u	553	532	2.68
11	Π_u	553	532	2.68
12	Π_u	121	117	9.76
13	Π_u	121	117	9.76

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	1.963
C4	0.000	0.000	-1.963
N5	0.000	0.000	3.136
N6	0.000	0.000	-3.136

	C1	C2	C3	C4	N5	N6
C1		1.2075	1.3591	2.5667	2.5326	3.7401
C2	1.2075		2.5667	1.3591	3.7401	2.5326
C3	1.3591	2.5667		3.9258	1.1734	5.0992
C4	2.5667	1.3591	3.9258		5.0992	1.1734
N5	2.5326	3.7401	1.1734	5.0992		6.2727
N6	3.7401	2.5326	5.0992	1.1734	6.2727

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: TPSSh/6-31+G**

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	1.876
2	C	1.876
3	C	-1.344
4	C	-1.344
5	N	-0.532
6	N	-0.532

<r²>	213.744
(<r²>)^1/2	14.620

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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