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	hartrees
Energy at 0K	-261.903626
Energy at 298.15K	-261.901657
HF Energy	-261.903626
Nuclear repulsion energy	144.244549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2389	2306	0.00
2	Σ_g	2227	2150	0.00
3	Σ_g	620	598	0.00
4	Σ_u	2354	2272	12.60
5	Σ_u	1194	1152	0.02
6	Π_g	554	535	0.00
6	Π_g	554	535	0.00
7	Π_g	282	272	0.00
7	Π_g	282	272	0.00
8	Π_u	512	494	6.58
8	Π_u	512	494	6.58
9	Π_u	114	110	10.05
9	Π_u	114	110	10.05

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	1.967
C4	0.000	0.000	-1.967
N5	0.000	0.000	3.124
N6	0.000	0.000	-3.124

	C1	C2	C3	C4	N5	N6
C1		1.2086	1.3623	2.5709	2.5197	3.7283
C2	1.2086		2.5709	1.3623	3.7283	2.5197
C3	1.3623	2.5709		3.9332	1.1574	5.0906
C4	2.5709	1.3623	3.9332		5.0906	1.1574
N5	2.5197	3.7283	1.1574	5.0906		6.2480
N6	3.7283	2.5197	5.0906	1.1574	6.2480

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: B3LYP/TZVP

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	0.123
2	C	0.123
3	C	-0.058
4	C	-0.058
5	N	-0.065
6	N	-0.065

<r²>	211.388
(<r²>)^1/2	14.539

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

using model chemistry: B3LYP/TZVP

States and conformations

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