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	hartrees
Energy at 0K	-261.784876
Energy at 298.15K	-261.782941
Nuclear repulsion energy	144.297900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2391	2300	0.00
2	Σ_g	2223	2138	0.00
3	Σ_g	620	596	0.00
4	Σ_u	2353	2263	8.29
5	Σ_u	1195	1149	0.00
6	Π_g	561	540	0.00
6	Π_g	561	540	0.00
7	Π_g	288	277	0.00
7	Π_g	288	277	0.00
8	Π_u	513	494	7.54
8	Π_u	513	494	7.54
9	Π_u	115	111	10.07
9	Π_u	115	111	10.07

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	1.966
C4	0.000	0.000	-1.966
N5	0.000	0.000	3.123
N6	0.000	0.000	-3.123

	C1	C2	C3	C4	N5	N6
C1		1.2083	1.3616	2.5699	2.5187	3.7270
C2	1.2083		2.5699	1.3616	3.7270	2.5187
C3	1.3616	2.5699		3.9315	1.1571	5.0886
C4	2.5699	1.3616	3.9315		5.0886	1.1571
N5	2.5187	3.7270	1.1571	5.0886		6.2457
N6	3.7270	2.5187	5.0886	1.1571	6.2457

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/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	0.153
2	C	0.153
3	C	-0.067
4	C	-0.067
5	N	-0.086
6	N	-0.086

<r²>	210.836
(<r²>)^1/2	14.520

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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