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	hartrees
Energy at 0K	-169.096645
Energy at 298.15K	-169.095762
HF Energy	-168.546569
Nuclear repulsion energy	76.240455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3518	3312	65.09
2	Σ	2389	2249	19.54
3	Σ	2164	2037	3.30
4	Σ	887	835	0.21
5	Π	634	597	45.73
5	Π	634	597	45.73
6	Π	498	469	0.00
6	Π	498	469	0.00
7	Π	236	222	0.92
7	Π	236	222	0.92

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.919
C2	0.000	0.000	0.748
C3	0.000	0.000	-0.643
C4	0.000	0.000	-1.857
H5	0.000	0.000	-2.922

	N1	C2	C3	C4	H5
N1		1.1709	2.5624	3.7764	4.8413
C2	1.1709		1.3914	2.6054	3.6703
C3	2.5624	1.3914		1.2140	2.2789
C4	3.7764	2.6054	1.2140		1.0649
H5	4.8413	3.6703	2.2789	1.0649

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: QCISD/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	-0.453
2	C	0.239
3	C	0.242
4	C	-0.338
5	H	0.309

<r²>	74.607
(<r²>)^1/2	8.638