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	hartrees
Energy at 0K	-168.601890
Energy at 298.15K	-168.601471
Nuclear repulsion energy	76.356747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3411	3392	68.62
2	Σ	2279	2266	14.48
3	Σ	2099	2087	0.60
4	Σ	890	885	0.01
5	Π	805	801	4.19
5	Π	805	801	4.19
6	Π	691	687	41.12
6	Π	691	687	41.12
7	Π	264	262	0.13
7	Π	264	262	0.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.916
C2	0.000	0.000	0.733
C3	0.000	0.000	-0.631
C4	0.000	0.000	-1.851
H5	0.000	0.000	-2.920

	N1	C2	C3	C4	H5
N1		1.1837	2.5478	3.7671	4.8361
C2	1.1837		1.3641	2.5834	3.6524
C3	2.5478	1.3641		1.2193	2.2883
C4	3.7671	2.5834	1.2193		1.0690
H5	4.8361	3.6524	2.2883	1.0690

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: BLYP/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	-0.459
2	C	0.087
3	C	0.353
4	C	-0.236
5	H	0.255

	x	y	z	Total
	0.000	0.000	-3.468	3.468
CHELPG
AIM
ESP

<r²>	73.955
(<r²>)^1/2	8.600