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	hartrees
Energy at 0K	-169.376382
Energy at 298.15K	-169.375718
Nuclear repulsion energy	76.191510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3409	3371	92.55
2	Σ	2287	2261	20.49
3	Σ	2099	2076	0.00
4	Σ	898	888	0.01
5	Π	641	634	40.47
5	Π	641	634	40.47
6	Π	613	606	19.76
6	Π	613	606	19.76
7	Π	254	251	0.06
7	Π	254	251	0.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.919
C2	0.000	0.000	0.738
C3	0.000	0.000	-0.632
C4	0.000	0.000	-1.856
H5	0.000	0.000	-2.931

	N1	C2	C3	C4	H5
N1		1.1810	2.5516	3.7752	4.8503
C2	1.1810		1.3706	2.5942	3.6693
C3	2.5516	1.3706		1.2237	2.2988
C4	3.7752	2.5942	1.2237		1.0751
H5	4.8503	3.6693	2.2988	1.0751

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/6-31+G**

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	-0.616
2	C	-1.083
3	C	1.336
4	C	0.103
5	H	0.260

	x	y	z	Total
	0.000	0.000	-3.885	3.885
CHELPG
AIM
ESP

<r²>	74.628
(<r²>)^1/2	8.639