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	hartrees
Energy at 0K	-169.093180
Energy at 298.15K	-169.092400
HF Energy	-168.557464
Nuclear repulsion energy	75.886468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3480	3329	74.91
2	Σ	2396	2292	9.06
3	Σ	2163	2070	2.92
4	Σ	886	848	0.05
5	Π	687	657	34.21
5	Π	687	657	34.21
6	Π	524	502	3.79
6	Π	524	502	3.79
7	Π	234	224	0.17
7	Π	234	224	0.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.927
C2	0.000	0.000	0.755
C3	0.000	0.000	-0.645
C4	0.000	0.000	-1.867
H5	0.000	0.000	-2.945

	N1	C2	C3	C4	H5
N1		1.1714	2.5720	3.7931	4.8713
C2	1.1714		1.4005	2.6217	3.6999
C3	2.5720	1.4005		1.2212	2.2994
C4	3.7931	2.6217	1.2212		1.0782
H5	4.8713	3.6999	2.2994	1.0782

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/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	-0.133
2	C	-0.161
3	C	0.382
4	C	-0.180
5	H	0.092

<r²>	0.000
(<r²>)^1/2	0.000