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	hartrees
Energy at 0K	-261.782843
Energy at 298.15K	-261.780854
Nuclear repulsion energy	142.065605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2271	2274	0.00
2	Σ_g	2110	2113	0.00
3	Σ_g	610	611	0.00
4	Σ_u	2233	2237	5.28
5	Σ_u	1177	1179	0.12
6	Π_g	554	555	0.00
6	Π_g	554	555	0.00
7	Π_g	285	286	0.00
7	Π_g	285	286	0.00
8	Π_u	499	500	3.14
8	Π_u	499	500	3.14
9	Π_u	115	115	7.91
9	Π_u	115	115	7.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.618
C2	0.000	0.000	-0.618
C3	0.000	0.000	1.987
C4	0.000	0.000	-1.987
N5	0.000	0.000	3.171
N6	0.000	0.000	-3.171

	C1	C2	C3	C4	N5	N6
C1		1.2356	1.3692	2.6049	2.5530	3.7886
C2	1.2356		2.6049	1.3692	3.7886	2.5530
C3	1.3692	2.6049		3.9741	1.1838	5.1579
C4	2.6049	1.3692	3.9741		5.1579	1.1838
N5	2.5530	3.7886	1.1838	5.1579		6.3416
N6	3.7886	2.5530	5.1579	1.1838	6.3416

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: BLYP/cc-pVDZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.386
2	C	0.386
3	C	-0.367
4	C	-0.367
5	N	-0.018
6	N	-0.018

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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