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	hartrees
Energy at 0K	-260.361742
Energy at 298.15K	-260.360121
Nuclear repulsion energy	145.445738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2677	2437	0.00
2	Σ_g	2456	2236	0.00
3	Σ_g	633	576	0.00
4	Σ_u	2613	2379	34.01
5	Σ_u	1209	1100	0.02
6	Π_g	656	597	0.00
6	Π_g	656	597	0.00
7	Π_g	323	294	0.00
7	Π_g	323	294	0.00
8	Π_u	564	514	11.85
8	Π_u	564	514	11.85
9	Π_u	126	115	12.53
9	Π_u	126	115	12.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.589
C2	0.000	0.000	-0.589
C3	0.000	0.000	1.975
C4	0.000	0.000	-1.975
N5	0.000	0.000	3.102
N6	0.000	0.000	-3.102

	C1	C2	C3	C4	N5	N6
C1		1.1784	1.3859	2.5643	2.5129	3.6913
C2	1.1784		2.5643	1.3859	3.6913	2.5129
C3	1.3859	2.5643		3.9502	1.1270	5.0772
C4	2.5643	1.3859	3.9502		5.0772	1.1270
N5	2.5129	3.6913	1.1270	5.0772		6.2042
N6	3.6913	2.5129	5.0772	1.1270	6.2042

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: HF/aug-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	0.439
2	C	0.439
3	C	0.058
4	C	0.058
5	N	-0.497
6	N	-0.497

<r²>	209.980
(<r²>)^1/2	14.491

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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