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	hartrees
Energy at 0K	-169.509357
Energy at 298.15K	-169.508670
Nuclear repulsion energy	76.597509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3483	3361	91.15
2	Σ	2392	2309	23.52
3	Σ	2181	2105	0.50
4	Σ	916	884	0.02
5	Π	703	679	35.88
5	Π	703	679	35.88
6	Π	554	535	4.50
6	Π	554	535	4.50
7	Π	245	237	0.11
7	Π	245	237	0.11

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.908
C2	0.000	0.000	0.741
C3	0.000	0.000	-0.633
C4	0.000	0.000	-1.847
H5	0.000	0.000	-2.921

	N1	C2	C3	C4	H5
N1		1.1669	2.5411	3.7555	4.8295
C2	1.1669		1.3742	2.5886	3.6626
C3	2.5411	1.3742		1.2144	2.2884
C4	3.7555	2.5886	1.2144		1.0740
H5	4.8295	3.6626	2.2884	1.0740

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: B3PW91/cc-pVDZ

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	-0.097
2	C	-0.239
3	C	0.596
4	C	-0.299
5	H	0.039

	x	y	z	Total
	0.000	0.000	-3.692	3.692
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000