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	hartrees
Energy at 0K	-169.325318
Energy at 298.15K	-169.324552
Nuclear repulsion energy	75.966144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3435	3388	74.27
2	Σ	2281	2250	27.88
3	Σ	2082	2053	0.00
4	Σ	899	887	0.00
5	Π	654	645	58.20
5	Π	654	645	58.20
6	Π	562	554	0.50
6	Π	562	554	0.50
7	Π	236	233	0.01
7	Π	236	233	0.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.926
C2	0.000	0.000	0.735
C3	0.000	0.000	-0.633
C4	0.000	0.000	-1.860
H5	0.000	0.000	-2.934

	N1	C2	C3	C4	H5
N1		1.1916	2.5593	3.7864	4.8599
C2	1.1916		1.3678	2.5949	3.6684
C3	2.5593	1.3678		1.2271	2.3006
C4	3.7864	2.5949	1.2271		1.0735
H5	4.8599	3.6684	2.3006	1.0735

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	180.000		C2	C3	C4	180.000
C3	C4	H5	180.000

All results from a given calculation for HCCCN (Cyanoacetylene)

using model chemistry: PBEPBE/6-31G

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	N	-0.174
2	C	-0.079
3	C	0.342
4	C	-0.374
5	H	0.286

	x	y	z	Total
	0.000	0.000	-3.817	3.817
CHELPG
AIM
ESP

<r²>	74.556
(<r²>)^1/2	8.635