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	hartrees
Energy at 0K	-261.709463
Energy at 298.15K	-261.707695
HF Energy	-261.709463
Nuclear repulsion energy	143.488782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2473	2356	0.00
2	Σ_g	2273	2165	0.00
3	Σ_g	618	589	0.00
4	Σ_u	2406	2292	18.31
5	Σ_u	1187	1131	0.01
6	Π_g	621	592	0.00
6	Π_g	621	592	0.00
7	Π_g	301	287	0.00
7	Π_g	301	287	0.00
8	Π_u	549	523	3.62
8	Π_u	549	523	3.62
9	Π_u	121	115	10.45
9	Π_u	121	115	10.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.596
C2	0.000	0.000	-0.596
C3	0.000	0.000	1.966
C4	0.000	0.000	-1.966
N5	0.000	0.000	3.127
N6	0.000	0.000	-3.127

	C1	C2	C3	C4	N5	N6
C1		1.1917	1.3699	2.5615	2.5313	3.7229
C2	1.1917		2.5615	1.3699	3.7229	2.5313
C3	1.3699	2.5615		3.9314	1.1614	5.0928
C4	2.5615	1.3699	3.9314		5.0928	1.1614
N5	2.5313	3.7229	1.1614	5.0928		6.2542
N6	3.7229	2.5313	5.0928	1.1614	6.2542

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/cc-pVDZ

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	1.629
2	C	1.629
3	C	-1.122
4	C	-1.122
5	N	-0.506
6	N	-0.506

<r²>	213.504
(<r²>)^1/2	14.612

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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