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	hartrees
Energy at 0K	-260.359238
Energy at 298.15K	-260.357587
Nuclear repulsion energy	145.416032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2681	2440	0.00
2	Σ_g	2455	2235	0.00
3	Σ_g	633	576	0.00
4	Σ_u	2616	2380	29.91
5	Σ_u	1208	1100	0.00
6	Π_g	645	587	0.00
6	Π_g	645	587	0.00
7	Π_g	319	290	0.00
7	Π_g	319	290	0.00
8	Π_u	562	511	11.65
8	Π_u	562	511	11.65
9	Π_u	125	114	12.32
9	Π_u	125	114	12.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.590
C2	0.000	0.000	-0.590
C3	0.000	0.000	1.975
C4	0.000	0.000	-1.975
N5	0.000	0.000	3.103
N6	0.000	0.000	-3.103

	C1	C2	C3	C4	N5	N6
C1		1.1791	1.3857	2.5648	2.5131	3.6922
C2	1.1791		2.5648	1.3857	3.6922	2.5131
C3	1.3857	2.5648		3.9506	1.1274	5.0780
C4	2.5648	1.3857	3.9506		5.0780	1.1274
N5	2.5131	3.6922	1.1274	5.0780		6.2053
N6	3.6922	2.5131	5.0780	1.1274	6.2053

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/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	CHELPG	AIM	ESP
1	C	0.156	-0.074	0.781	-0.073
2	C	0.156	-0.074	0.781	-0.073
3	C	-0.055	0.515	1.273	0.480
4	C	-0.055	0.515	1.273	0.480
5	N	-0.102	-0.441	-1.336	-0.407
6	N	-0.102	-0.441	-1.336	-0.407
7				-1.445

<r²>	209.943
(<r²>)^1/2	14.489

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

using model chemistry: HF/cc-pVTZ

States and conformations

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