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	hartrees
Energy at 0K	-169.176398
Energy at 298.15K	-169.175628
HF Energy	-168.564084
Nuclear repulsion energy	76.854692

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3526	3340	78.88
2	Σ	2430	2301	15.44
3	Σ	2199	2083	4.35
4	Σ	893	846	0.07
5	Π	692	656	38.66
5	Π	692	656	38.66
6	Π	531	503	4.53
6	Π	531	503	4.53
7	Π	235	222	0.59
7	Π	235	222	0.59

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.903
C2	0.000	0.000	0.745
C3	0.000	0.000	-0.639
C4	0.000	0.000	-1.842
H5	0.000	0.000	-2.905

	N1	C2	C3	C4	H5
N1		1.1588	2.5421	3.7453	4.8086
C2	1.1588		1.3834	2.5865	3.6498
C3	2.5421	1.3834		1.2032	2.2665
C4	3.7453	2.5865	1.2032		1.0633
H5	4.8086	3.6498	2.2665	1.0633

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: CCD/6-31G(2df,p)

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	-0.247
2	C	0.294
3	C	0.004
4	C	-0.338
5	H	0.286

<r²>	73.589
(<r²>)^1/2	8.578