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	hartrees
Energy at 0K	-169.408981
Energy at 298.15K	-169.408183
HF Energy	-169.225292
Nuclear repulsion energy	76.478384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3508	3330	76.06
2	Σ	2320	2202	20.39
3	Σ	2132	2024	2.28
4	Σ	903	857	0.06
5	Π	627	595	47.80
6	Π	627	595	47.80
7	Π	540	513	0.41
8	Π	540	513	0.41
9	Π	250	237	0.79
10	Π	250	237	0.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.911
C2	0.000	0.000	0.743
C3	0.000	0.000	-0.636
C4	0.000	0.000	-1.850
H5	0.000	0.000	-2.916

	N1	C2	C3	C4	H5
N1		1.1677	2.5472	3.7608	4.8273
C2	1.1677		1.3795	2.5931	3.6596
C3	2.5472	1.3795		1.2136	2.2801
C4	3.7608	2.5931	1.2136		1.0665
H5	4.8273	3.6596	2.2801	1.0665

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: B2PLYP/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	-0.419
2	C	0.106
3	C	0.549
4	C	-0.501
5	H	0.265

	x	y	z	Total
	0.000	0.000	-3.820	3.820
CHELPG
AIM
ESP

<r²>	73.845
(<r²>)^1/2	8.593