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	hartrees
Energy at 0K	-168.436115
Energy at 298.15K	-168.435702
Nuclear repulsion energy	76.341956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3414	3383	72.51
2	Σ	2295	2274	14.61
3	Σ	2103	2084	0.75
4	Σ	897	889	0.01
5	Π	812	805	4.72
5	Π	812	805	4.72
6	Π	695	689	43.57
6	Π	695	689	43.57
7	Π	262	260	0.27
7	Π	262	260	0.27

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.917
C2	0.000	0.000	0.732
C3	0.000	0.000	-0.630
C4	0.000	0.000	-1.851
H5	0.000	0.000	-2.922

	N1	C2	C3	C4	H5
N1		1.1845	2.5466	3.7673	4.8387
C2	1.1845		1.3621	2.5828	3.6542
C3	2.5466	1.3621		1.2207	2.2921
C4	3.7673	2.5828	1.2207		1.0714
H5	4.8387	3.6542	2.2921	1.0714

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/3-21G

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	-0.479
2	C	0.119
3	C	0.311
4	C	-0.240
5	H	0.289

	x	y	z	Total
	0.000	0.000	-3.518	3.518
CHELPG
AIM
ESP

<r²>	73.954
(<r²>)^1/2	8.600