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	hartrees
Energy at 0K	-169.235541
Energy at 298.15K	-169.234794
HF Energy	-168.605371
Nuclear repulsion energy	76.919471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3490	3258	73.62
2	Σ	2417	2256	12.80
3	Σ	2185	2040	2.71
4	Σ	888	829	0.12
5	Π	711	664	38.29
5	Π	711	664	38.29
6	Π	524	489	5.81
6	Π	524	489	5.81
7	Π	237	221	0.23
7	Π	237	221	0.23

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.901
C2	0.000	0.000	0.746
C3	0.000	0.000	-0.639
C4	0.000	0.000	-1.841
H5	0.000	0.000	-2.904

	N1	C2	C3	C4	H5
N1		1.1553	2.5405	3.7426	4.8051
C2	1.1553		1.3852	2.5873	3.6498
C3	2.5405	1.3852		1.2022	2.2646
C4	3.7426	2.5873	1.2022		1.0625
H5	4.8051	3.6498	2.2646	1.0625

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: CCD/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	-0.138
2	C	0.079
3	C	0.178
4	C	-0.314
5	H	0.195

<r²>	0.000
(<r²>)^1/2	0.000