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	hartrees
Energy at 0K	-261.907952
Energy at 298.15K	-261.906015
Nuclear repulsion energy	144.306958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	2382	2302	0.00
2	Σ_g	2219	2145	0.00
3	Σ_g	618	597	0.00
4	Σ_u	2345	2267	9.00
5	Σ_u	1189	1149	0.01
6	Π_g	560	541	0.00
6	Π_g	560	541	0.00
7	Π_g	289	279	0.00
7	Π_g	289	279	0.00
8	Π_u	512	494	7.51
8	Π_u	512	494	7.51
9	Π_u	115	111	10.26
9	Π_u	115	111	10.26

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		1.2075	1.3625	2.5700	2.5190	3.7265
C2	1.2075		2.5700	1.3625	3.7265	2.5190
C3	1.3625	2.5700		3.9325	1.1565	5.0890
C4	2.5700	1.3625	3.9325		5.0890	1.1565
N5	2.5190	3.7265	1.1565	5.0890		6.2455
N6	3.7265	2.5190	5.0890	1.1565	6.2455

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: B3LYP/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	ESP
1	C	0.157	-0.076
2	C	0.157	-0.076
3	C	-0.087	0.452
4	C	-0.087	0.452
5	N	-0.070	-0.376
6	N	-0.070	-0.376

<r²>	211.061
(<r²>)^1/2	14.528

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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