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	hartrees
Energy at 0K	-169.537111
Energy at 298.15K	-169.536374
Nuclear repulsion energy	77.133386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3470	3340	67.21
2	Σ	2389	2300	24.87
3	Σ	2177	2095	0.90
4	Σ	911	877	0.00
5	Π	671	646	43.65
5	Π	671	646	43.65
6	Π	557	537	3.87
6	Π	557	537	3.87
7	Π	240	231	0.12
7	Π	240	231	0.12

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.895
C2	0.000	0.000	0.737
C3	0.000	0.000	-0.630
C4	0.000	0.000	-1.834
H5	0.000	0.000	-2.901

	N1	C2	C3	C4	H5
N1		1.1582	2.5253	3.7296	4.7957
C2	1.1582		1.3671	2.5715	3.6375
C3	2.5253	1.3671		1.2043	2.2704
C4	3.7296	2.5715	1.2043		1.0661
H5	4.7957	3.6375	2.2704	1.0661

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: B3PW91/6-311G*

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	-0.232
2	C	-0.111
3	C	0.197
4	C	-0.134
5	H	0.281

	x	y	z	Total
	0.000	0.000	-3.849	3.849
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000