CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-390.50	4.60	kJ mol^-1	webbook
Hfg(0K)		4.60	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Barrier to Internal Rotation	14.0		kJ mol^-1	1991Iij/Tan:257	V1=454.7, V2=944.4 cm^-1

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.469		4	5			1995Kuchitsu(II/23)
rCC	1.532		1	4			1995Kuchitsu(II/23)
rCO	1.207		1	2			1995Kuchitsu(II/23)
rCO	1.357		1	3			1995Kuchitsu(II/23)
rOH	0.974		3	6			1995Kuchitsu(II/23)	!assumed
rNH	1.014		5	9			1995Kuchitsu(II/23)	!assumed
rCH	1.096		4	7			1995Kuchitsu(II/23)	!assumed
aCCN	113		1	4	5		1995Kuchitsu(II/23)
aCCO	125		2	1	4		1995Kuchitsu(II/23)
aCCO	111.5		3	1	4		1995Kuchitsu(II/23)
aHOC	110.5		1	3	6		1995Kuchitsu(II/23)
aHNC	113.27		4	5	9		1995Kuchitsu(II/23)	!assumed
aHNH	110.29		9	5	10		1995Kuchitsu(II/23)	!assumed
aHCH	107.04		7	4	8		1995Kuchitsu(II/23)	!assumed

Bond Type	Count
C-C	1
C-O	1
C=O	1
C-N	1
H-C	2
H-N	2
H-O	1

Atom 1	Atom 2
C1	O2
C1	O3
C1	C4
O3	H6
C4	N5
C4	H7
C4	H8
N5	H9
N5	H10

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	¹A^'	C_s	True	0.911	0.607		1.095	1995Lov/Kaw:201	μ_a=0.911, μ_b=0.607	C_s	2	3

	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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squib	reference	DOI
1991Iij/Tan:257	K Iijima, K Tanaka, S Onuma "Main conformer of gaseous glycine: molecular structure and rotational barrier from electron diffraction data and rotational constants" J. Mol. Struct. 246 (1991), 257-266	10.1016/0022-2860(91)80132-N
1995Kuchitsu(II/23)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995
1995Lov/Kaw:201	FJ Lovas, Y Kawashima, JU Grabow, RD Suenram, GT Fraser, E Hirota "MICROWAVE-SPECTRA, HYPERFINE-STRUCTURE, AND ELECTRIC-DIPOLE MOMENTS FOR CONFORMERS-I AND CONFORMER-II OF GLYCINE" Astrophysical Journal 455(2) L201-L204, 1995	10.1086/309844
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for H2NCH2COOH (Glycine)

Experimental data for H₂NCH₂COOH (Glycine)