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	hartrees
Energy at 0K	-169.508798
Energy at 298.15K	-169.508265
HF Energy	-169.508798
Nuclear repulsion energy	76.802295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3487	3322	82.31
2	Σ	2436	2320	33.69
3	Σ	2215	2110	0.27
4	Σ	905	862	0.03
5	Π	738	703	44.13
5	Π	738	703	44.13
6	Π	629	599	19.33
6	Π	629	599	19.33
7	Π	260	247	0.02
7	Π	260	247	0.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.904
C2	0.000	0.000	0.745
C3	0.000	0.000	-0.637
C4	0.000	0.000	-1.844
H5	0.000	0.000	-2.912

	N1	C2	C3	C4	H5
N1		1.1587	2.5415	3.7480	4.8162
C2	1.1587		1.3828	2.5893	3.6575
C3	2.5415	1.3828		1.2065	2.2747
C4	3.7480	2.5893	1.2065		1.0682
H5	4.8162	3.6575	2.2747	1.0682

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: wB97X-D/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	-0.553
2	C	-0.916
3	C	0.809
4	C	0.362
5	H	0.298

	x	y	z	Total
	0.000	0.000	-3.988	3.988
CHELPG
AIM
ESP

<r²>	73.787
(<r²>)^1/2	8.590