CCCBDB listing of experimental data page 2

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INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1	QNAYBMKLOCPYGJ-UWTATZPHSA-N	CC(N)C(O)=O	2-aminopropanoic acid
InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1/f/h5H	QNAYBMKLOCPYGJ-FIXCMCSDNA-N	CC(N)C(O)=O	2-aminopropanoic acid

Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-414.70	4.20	kJ mol^-1	webbook
Hfg(0K)		4.20	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.471		1	3			1995Kuchitsu(II/23)
rCC	1.544		3	4			1995Kuchitsu(II/23)	to C with 2O
rCO	1.192		4	6			1995Kuchitsu(II/23)
rCO	1.347		4	5			1995Kuchitsu(II/23)
rCC	1.509		2	3			1995Kuchitsu(II/23)	to end C
aCCN	110.1		1	3	4		1995Kuchitsu(II/23)
aCCO	125.6		3	4	5		1995Kuchitsu(II/23)
aCCO	110.3		3	4	6		1995Kuchitsu(II/23)
aCCC	111.6		2	3	4		1995Kuchitsu(II/23)

Bond Type	Count
H-C	4
H-N	2
H-O	1
C-C	2
C-N	1
C-O	1
C=O	1

Atom 1	Atom 2
N1	C3
N1	H7
N1	H8
C2	C3
C2	H9
C2	H10
C2	H12
C3	C4
C3	H11
C4	O5
C4	O6
O5	H13

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	¹A	C₁	True							C₁	3	5

squib	reference	DOI
1993God/Fir:9687	PD Godfrey, S Firth, LD Hatherley, RD Brown, AP Pierlot, " Millimeter-Wave Spectroscopy of Biomolecules: Alanine" J. Am. Chem. Soc. 1993, 115, 9687-9691	10.1021/ja00074a039
1995Kuchitsu(II/23)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH3CH(NH2)COOH (Alanine)

Experimental data for CH₃CH(NH₂)COOH (Alanine)