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	hartrees
Energy at 0K	-261.794576
Energy at 298.15K	-261.792737
Nuclear repulsion energy	144.293515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2427	2322	0.00
2	Σ_g	2245	2148	0.00
3	Σ_g	625	598	0.00
4	Σ_u	2384	2281	9.08
5	Σ_u	1206	1154	0.05
6	Π_g	603	577	0.00
6	Π_g	603	577	0.00
7	Π_g	295	282	0.00
7	Π_g	295	282	0.00
8	Π_u	530	507	6.70
8	Π_u	530	507	6.70
9	Π_u	116	111	9.63
9	Π_u	116	111	9.63

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		1.2079	1.3625	2.5704	2.5191	3.7270
C2	1.2079		2.5704	1.3625	3.7270	2.5191
C3	1.3625	2.5704		3.9328	1.1566	5.0894
C4	2.5704	1.3625	3.9328		5.0894	1.1566
N5	2.5191	3.7270	1.1566	5.0894		6.2460
N6	3.7270	2.5191	5.0894	1.1566	6.2460

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: mPW1PW91/6-311G**

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	0.377
2	C	0.377
3	C	-0.173
4	C	-0.173
5	N	-0.204
6	N	-0.204

<r²>	210.831
(<r²>)^1/2	14.520

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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