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	hartrees
Energy at 0K	-169.439185
Energy at 298.15K	-169.438500
HF Energy	-169.439185
Nuclear repulsion energy	77.299906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3476	3340	85.91
2	Σ	2401	2308	23.05
3	Σ	2192	2106	0.82
4	Σ	912	877	0.00
5	Π	716	689	40.42
5	Π	716	689	40.42
6	Π	551	530	6.66
6	Π	551	530	6.66
7	Π	242	233	0.14
7	Π	242	233	0.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.891
C2	0.000	0.000	0.739
C3	0.000	0.000	-0.631
C4	0.000	0.000	-1.831
H5	0.000	0.000	-2.895

	N1	C2	C3	C4	H5
N1		1.1516	2.5222	3.7219	4.7862
C2	1.1516		1.3707	2.5703	3.6346
C3	2.5222	1.3707		1.1996	2.2640
C4	3.7219	2.5703	1.1996		1.0643
H5	4.7862	3.6346	2.2640	1.0643

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: HSEh1PBE/cc-pVTZ

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	-0.099
2	C	0.028
3	C	0.224
4	C	-0.312
5	H	0.159

	x	y	z	Total
	0.000	0.000	-3.831	3.831
CHELPG
AIM
ESP

<r²>	72.873
(<r²>)^1/2	8.537