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	hartrees
Energy at 0K	-169.096025
Energy at 298.15K	-169.095162
HF Energy	-168.553233
Nuclear repulsion energy	76.342803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3520	3317	70.47
2	Σ	2408	2269	13.85
3	Σ	2182	2056	1.42
4	Σ	891	840	0.20
5	Π	655	617	57.90
5	Π	655	617	57.90
6	Π	488	460	0.00
6	Π	488	460	0.00
7	Π	239	225	0.36
7	Π	239	225	0.36

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.916
C2	0.000	0.000	0.748
C3	0.000	0.000	-0.643
C4	0.000	0.000	-1.855
H5	0.000	0.000	-2.920

	N1	C2	C3	C4	H5
N1		1.1680	2.5594	3.7712	4.8364
C2	1.1680		1.3914	2.6032	3.6683
C3	2.5594	1.3914		1.2118	2.2769
C4	3.7712	2.6032	1.2118		1.0652
H5	4.8364	3.6683	2.2769	1.0652

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/6-31+G**

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	-0.417
2	C	-1.024
3	C	0.403
4	C	0.703
5	H	0.335

<r²>	0.000
(<r²>)^1/2	0.000