CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-245.28	0.16	kJ mol^-1	Gurvich
Hfg(0K)	-242.34	0.16	kJ mol^-1	Gurvich
Entropy (298.15K)	199.51		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	9.93		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	33.80		J K^-1 mol^-1	Gurvich

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	A'	3707		Shim
2	A'	2727		Shim
3	A'	1402		1979HUB/HER

Atom	y (Å)	z (Å)
O1	0.0000	0.0000
H2	0.7595	0.5807
H3	-0.7595	0.5807

	O1	H2	H3
O1		0.9560	0.9560
H2	0.9560		1.5189
H3	0.9560	1.5189

Bond Type	Count
H-O	1
D-O	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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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	¹A₁	C_2v	True		0.657	1.732	1.852	NISTtriatomic	μ_a=0.6567(4), μ_b=1.7318(9)	C_s	2	3

squib	reference	DOI
1979HUB/HER	Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979	10.1007/978-1-4757-0961-2
1991Sho/Ebe:5875-5882	SL Shostak, WL Ebenstein, JS Muenter "The dipole moment of water. I. Dipole moments and hyperfine properties of H2O and HDO in the ground and excited vibrational states" J. Chem. Phys. 94, 5875 (1991)	10.1063/1.460471
1993Tot:20	Toth, R. "HD16O, HD18O, HD17O Transition Frequencies and Strengths in the (nu)2 Bands." Journal of Molecular Spectroscopy. 162, 20-40 (1993)	10.1006/jmsp.1993.1266
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
NISTtriatomic	NIST Triatomic Spectral Database (http://www.physics.nist.gov/PhysRefData/MolSpec/Triatomic/index.html)	10.18434/T4DW2S
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Vibrational Quantum numbers	Dip x	Dip y	Dip z	Dip total	Squib	Comment
000	0.659	1.730		1.852	1991Sho/Ebe:5875-5882
001	0.641	1.753		1.866

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Experimental data for HDO (Water-d1)