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	hartrees
Energy at 0K	-169.510677
Energy at 298.15K	-169.505706
HF Energy	-169.585017
Nuclear repulsion energy	77.098277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3499	3376	84.99
2	Σ	2382	2298	26.32
3	Σ	2184	2107	1.48
4	Σ	907	875	0.00
5	Π	682	658	39.08
5	Π	682	658	39.08
6	Π	570	550	4.91
6	Π	570	550	4.91
7	Π	245	237	0.51
7	Π	245	237	0.51

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.897
C2	0.000	0.000	0.736
C3	0.000	0.000	-0.631
C4	0.000	0.000	-1.835
H5	0.000	0.000	-2.898

	N1	C2	C3	C4	H5
N1		1.1606	2.5280	3.7317	4.7949
C2	1.1606		1.3673	2.5711	3.6342
C3	2.5280	1.3673		1.2038	2.2669
C4	3.7317	2.5711	1.2038		1.0632
H5	4.7949	3.6342	2.2669	1.0632

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: G4

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	-0.326
2	C	0.250
3	C	0.279
4	C	-0.438
5	H	0.234

	x	y	z	Total
	0.000	0.000	-3.792	3.792
CHELPG
AIM
ESP

<r²>	72.865
(<r²>)^1/2	8.536