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	hartrees
Energy at 0K	-27.357237
Energy at 298.15K	-27.356853
Nuclear repulsion energy	36.386407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3451	3345	74.73
2	Σ	2321	2250	28.28
3	Σ	2135	2070	0.19
4	Σ	886	859	0.00
5	Π	877	851	56.82
5	Π	877	851	56.82
6	Π	611	593	19.64
6	Π	611	593	19.64
7	Π	296	287	0.04
7	Π	296	287	0.04

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.915
C2	0.000	0.000	0.745
C3	0.000	0.000	-0.639
C4	0.000	0.000	-1.853
H5	0.000	0.000	-2.922

	N1	C2	C3	C4	H5
N1		1.1697	2.5533	3.7674	4.8365
C2	1.1697		1.3836	2.5976	3.6668
C3	2.5533	1.3836		1.2141	2.2833
C4	3.7674	2.5976	1.2141		1.0692
H5	4.8365	3.6668	2.2833	1.0692

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: B3LYP/CEP-121G*

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	0.084
2	C	-0.555
3	C	1.175
4	C	-1.172
5	H	0.467

	x	y	z	Total
	0.000	0.000	-3.880	3.880
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000