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	hartrees
Energy at 0K	-261.801055
Energy at 298.15K	-261.799125
Nuclear repulsion energy	144.608471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2429	2324	0.00
2	Σ_g	2251	2155	0.00
3	Σ_g	622	595	0.00
4	Σ_u	2386	2284	8.40
5	Σ_u	1198	1146	0.00
6	Π_g	567	542	0.00
6	Π_g	567	542	0.00
7	Π_g	288	276	0.00
7	Π_g	288	276	0.00
8	Π_u	515	493	7.58
8	Π_u	515	493	7.58
9	Π_u	113	108	10.12
9	Π_u	113	108	10.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.602
C2	0.000	0.000	-0.602
C3	0.000	0.000	1.964
C4	0.000	0.000	-1.964
N5	0.000	0.000	3.116
N6	0.000	0.000	-3.116

	C1	C2	C3	C4	N5	N6
C1		1.2039	1.3619	2.5658	2.5145	3.7184
C2	1.2039		2.5658	1.3619	3.7184	2.5145
C3	1.3619	2.5658		3.9277	1.1526	5.0803
C4	2.5658	1.3619	3.9277		5.0803	1.1526
N5	2.5145	3.7184	1.1526	5.0803		6.2329
N6	3.7184	2.5145	5.0803	1.1526	6.2329

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: B1B95/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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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	0.151
2	C	0.151
3	C	-0.061
4	C	-0.061
5	N	-0.090
6	N	-0.090

<r²>	210.102
(<r²>)^1/2	14.495

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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