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	hartrees
Energy at 0K	-169.530257
Energy at 298.15K	-169.529426
HF Energy	-169.530257
Nuclear repulsion energy	76.196811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3411	3384	73.74
2	Σ	2275	2257	21.27
3	Σ	2099	2082	0.38
4	Σ	893	885	0.00
5	Π	595	590	37.56
5	Π	595	590	37.56
6	Π	536	532	7.98
6	Π	536	532	7.98
7	Π	254	252	0.76
7	Π	254	252	0.76

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.917
C2	0.000	0.000	0.744
C3	0.000	0.000	-0.636
C4	0.000	0.000	-1.856
H5	0.000	0.000	-2.929

	N1	C2	C3	C4	H5
N1		1.1731	2.5525	3.7724	4.8458
C2	1.1731		1.3794	2.5993	3.6727
C3	2.5525	1.3794		1.2199	2.2933
C4	3.7724	2.5993	1.2199		1.0734
H5	4.8458	3.6727	2.2933	1.0734

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: BLYP/6-31G*

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	-0.478
2	C	0.057
3	C	0.772
4	C	-0.557
5	H	0.206

	x	y	z	Total
	0.000	0.000	-3.746	3.746
CHELPG
AIM
ESP

<r²>	74.137
(<r²>)^1/2	8.610