CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-424.00	2.00	kJ mol^-1	webbook
Hfg(0K)		2.00	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

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

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

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₁	True						C₁	3	5

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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squib	reference	DOI
1995McG/God:1043	McGlone, S.; Godfrey, P. "Rotational Spectrum of a Neurohormone: Beta-Alanine." Journal of the American Chemical Society. 117, 1043-1048 (1995)	10.1021/ja00108a021
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for NH2CH2CH2COOH (β–alanine)

Experimental data for NH₂CH₂CH₂COOH (β–alanine)