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	hartrees
Energy at 0K	-169.503545
Energy at 298.15K	-169.502754
HF Energy	-169.503545
Nuclear repulsion energy	76.725913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3427	3378	74.64
2	Σ	2290	2257	18.21
3	Σ	2103	2073	0.31
4	Σ	893	881	0.00
5	Π	656	646	40.18
5	Π	656	646	40.18
6	Π	540	532	2.78
6	Π	540	532	2.78
7	Π	233	230	0.13
7	Π	233	230	0.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.906
C2	0.000	0.000	0.736
C3	0.000	0.000	-0.630
C4	0.000	0.000	-1.844
H5	0.000	0.000	-2.911

	N1	C2	C3	C4	H5
N1		1.1696	2.5359	3.7495	4.8166
C2	1.1696		1.3663	2.5799	3.6470
C3	2.5359	1.3663		1.2137	2.2808
C4	3.7495	2.5799	1.2137		1.0671
H5	4.8166	3.6470	2.2808	1.0671

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: B97D3/6-311G**

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	-0.206
2	C	-0.144
3	C	0.271
4	C	-0.046
5	H	0.125

	x	y	z	Total
	0.000	0.000	-3.749	3.749
CHELPG
AIM
ESP

<r²>	73.560
(<r²>)^1/2	8.577