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	hartrees
Energy at 0K	-169.498425
Energy at 298.15K	-169.497764
Nuclear repulsion energy	76.761023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3489	3344	84.09
2	Σ	2395	2295	28.44
3	Σ	2190	2098	1.10
4	Σ	915	877	0.00
5	Π	676	648	48.18
5	Π	676	648	48.18
6	Π	580	556	2.84
6	Π	580	556	2.84
7	Π	258	247	0.47
7	Π	258	247	0.47

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.905
C2	0.000	0.000	0.739
C3	0.000	0.000	-0.633
C4	0.000	0.000	-1.843
H5	0.000	0.000	-2.911

	N1	C2	C3	C4	H5
N1		1.1663	2.5378	3.7481	4.8156
C2	1.1663		1.3714	2.5817	3.6493
C3	2.5378	1.3714		1.2103	2.2778
C4	3.7481	2.5817	1.2103		1.0676
H5	4.8156	3.6493	2.2778	1.0676

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: B3PW91/6-31G**

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	-0.490
2	C	0.125
3	C	0.598
4	C	-0.481
5	H	0.247

	x	y	z	Total
	0.000	0.000	-3.844	3.844
CHELPG
AIM
ESP

<r²>	73.303
(<r²>)^1/2	8.562