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	hartrees
Energy at 0K	-260.259314
Energy at 298.15K	-260.258076
Nuclear repulsion energy	143.745993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2424	2330	0.00
2	Σ_g	2216	2130	0.00
3	Σ_g	625	601	0.00
4	Σ_u	2349	2257	3.78
5	Σ_u	1202	1155	0.08
6	Π_g	948	911	0.00
6	Π_g	948	911	0.00
7	Π_g	350	337	0.00
7	Π_g	350	337	0.00
8	Π_u	716	688	1.77
8	Π_u	716	688	1.77
9	Π_u	121	116	6.66
9	Π_u	121	116	6.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.607
C2	0.000	0.000	-0.607
C3	0.000	0.000	1.963
C4	0.000	0.000	-1.963
N5	0.000	0.000	3.134
N6	0.000	0.000	-3.134

	C1	C2	C3	C4	N5	N6
C1		1.2147	1.3552	2.5699	2.5268	3.7415
C2	1.2147		2.5699	1.3552	3.7415	2.5268
C3	1.3552	2.5699		3.9251	1.1716	5.0968
C4	2.5699	1.3552	3.9251		5.0968	1.1716
N5	2.5268	3.7415	1.1716	5.0968		6.2684
N6	3.7415	2.5268	5.0968	1.1716	6.2684

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: B3PW91/3-21G

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	0.256
2	C	0.256
3	C	0.197
4	C	0.197
5	N	-0.453
6	N	-0.453

<r²>	211.527
(<r²>)^1/2	14.544

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

using model chemistry: B3PW91/3-21G

States and conformations

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