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	hartrees
Energy at 0K	-261.913253
Energy at 298.15K	-261.911282
HF Energy	-261.913253
Nuclear repulsion energy	144.042953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2352	2277	0.00
2	Σ_g	2190	2120	0.00
3	Σ_g	617	598	0.00
4	Σ_u	2316	2242	7.82
5	Σ_u	1190	1153	0.00
6	Π_g	546	529	0.00
7	Π_g	546	529	0.00
8	Π_g	284	275	0.00
9	Π_g	284	275	0.00
10	Π_u	511	494	6.41
11	Π_u	511	494	6.41
12	Π_u	114	111	9.68
13	Π_u	114	111	9.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.601
C2	0.000	0.000	-0.601
C3	0.000	0.000	1.956
C4	0.000	0.000	-1.956
N5	0.000	0.000	3.121
N6	0.000	0.000	-3.121

	C1	C2	C3	C4	N5	N6
C1		1.2016	1.3553	2.5569	2.5204	3.7220
C2	1.2016		2.5569	1.3553	3.7220	2.5204
C3	1.3553	2.5569		3.9123	1.1650	5.0773
C4	2.5569	1.3553	3.9123		5.0773	1.1650
N5	2.5204	3.7220	1.1650	5.0773		6.2423
N6	3.7220	2.5204	5.0773	1.1650	6.2423

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/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	0.135
2	C	0.135
3	C	-0.037
4	C	-0.037
5	N	-0.098
6	N	-0.098

<r²>	211.288
(<r²>)^1/2	14.536

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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