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	hartrees
Energy at 0K	-168.644122
Energy at 298.15K	-168.643772
Nuclear repulsion energy	76.933911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3488	3355	73.84
2	Σ	2388	2297	19.76
3	Σ	2185	2102	0.99
4	Σ	911	876	0.00
5	Π	842	810	12.49
5	Π	842	810	12.49
6	Π	728	700	36.38
6	Π	728	700	36.38
7	Π	270	260	0.18
7	Π	270	260	0.18

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.902
C2	0.000	0.000	0.732
C3	0.000	0.000	-0.630
C4	0.000	0.000	-1.838
H5	0.000	0.000	-2.900

	N1	C2	C3	C4	H5
N1		1.1694	2.5313	3.7392	4.8020
C2	1.1694		1.3619	2.5698	3.6326
C3	2.5313	1.3619		1.2079	2.2707
C4	3.7392	2.5698	1.2079		1.0628
H5	4.8020	3.6326	2.2707	1.0628

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/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	-0.467
2	C	0.128
3	C	0.288
4	C	-0.239
5	H	0.290

	x	y	z	Total
	0.000	0.000	-3.574	3.574
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000