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	hartrees
Energy at 0K	-169.377038
Energy at 298.15K	-169.376243
Nuclear repulsion energy	76.520390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3431	3396	87.17
2	Σ	2290	2267	18.42
3	Σ	2106	2084	0.79
4	Σ	897	888	0.00
5	Π	627	620	40.77
5	Π	627	620	40.77
6	Π	556	550	1.36
6	Π	556	550	1.36
7	Π	237	235	0.41
7	Π	237	235	0.41

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.911
C2	0.000	0.000	0.735
C3	0.000	0.000	-0.631
C4	0.000	0.000	-1.848
H5	0.000	0.000	-2.919

	N1	C2	C3	C4	H5
N1		1.1757	2.5417	3.7589	4.8302
C2	1.1757		1.3661	2.5832	3.6545
C3	2.5417	1.3661		1.2171	2.2885
C4	3.7589	2.5832	1.2171		1.0713
H5	4.8302	3.6545	2.2885	1.0713

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: PBEPBE/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	-0.366
2	C	0.275
3	C	0.312
4	C	-0.446
5	H	0.225

	x	y	z	Total
	0.000	0.000	-3.709	3.709
CHELPG
AIM
ESP

<r²>	73.583
(<r²>)^1/2	8.578