CCCBDB listing of experimental data page 2

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Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	Σ⁺	2069		webbook					NC str
2	Σ⁺	557		webbook					AlN stretch
3	Π	100		webbook					bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rAlN	1.855	0.005	1	2			2001Wal/Eva:178-191	r0
rNC	1.163	0.007	2	3			2001Wal/Eva:178-191
aAlNC	180		1	2	3			symmetry

Atom	x (Å)	y (Å)	z (Å)
Al1	0.0000	0.0000	1.1957
N2	0.0000	0.0000	-0.6591
C3	0.0000	0.0000	-1.8217

	Al1	N2	C3
Al1		1.8548	3.0174
N2	1.8548		1.1626
C3	3.0174	1.1626

Bond Type	Count
Al-N	1
C#N	1

	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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State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹Σ	C_∞v	True							C_∞v	1	1

squib	reference	DOI
2001Wal/Eva:178-191	KA Walker, CJ Evans, S-H K Suh, MCL Gerry, JKG Watson "Fourier Transform Microwave Spectroscopy of Cyanides and Isocyanides of Al, Ga, and In" J. Mol. Spect. 209, 178-191, (2001)	10.1006/jmsp.2001.8421
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for AlNC (Aluminum isocyanide)