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	hartrees
Energy at 0K	-168.005450
Energy at 298.15K	-168.004749
HF Energy	-167.607840
Nuclear repulsion energy	76.097976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3424	3291	51.65
2	Σ	2341	2250	9.73
3	Σ	2119	2037	2.80
4	Σ	860	827	0.19
5	Π	665	639	43.28
5	Π	665	639	43.28
6	Π	653	627	1.25
6	Π	653	627	1.25
7	Π	222	213	0.00
7	Π	222	213	0.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.923
C2	0.000	0.000	0.746
C3	0.000	0.000	-0.641
C4	0.000	0.000	-1.860
H5	0.000	0.000	-2.929

	N1	C2	C3	C4	H5
N1		1.1766	2.5642	3.7823	4.8516
C2	1.1766		1.3876	2.6057	3.6750
C3	2.5642	1.3876		1.2181	2.2875
C4	3.7823	2.6057	1.2181		1.0694
H5	4.8516	3.6750	2.2875	1.0694

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: QCISD/3-21G*

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	-0.502
2	C	0.315
3	C	-0.028
4	C	-0.178
5	H	0.393

<r²>	0.000
(<r²>)^1/2	0.000