CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-241.81	0.03	kJ mol^-1	2006Rus/Pin:6592
Hfg(0K)	-238.90	0.03	kJ mol^-1	2006Rus/Pin:6592
Entropy (298.15K)	188.84	0.01	J K^-1 mol^-1	CODATA
Integrated Heat Capacity (0 to 298.15K)	9.90	0.00	kJ mol^-1	CODATA
Heat Capacity (298.15K)	33.60		J K^-1 mol^-1	CODATA

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	A₁	3657	3832	Shim	2.9		1992Cul/Lie:502		OH s-str
2	A₁	1595	1649	Shim	62.5		1992Cul/Lie:502		bend
3	B₂	3756	3943	1979HUB/HER	41.7				OH a-str

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rOH	0.958	0.000	1	2			1979Hoy/Bun:1	re
aHOH	104.4776	0.0019	2	1	3		1979Hoy/Bun:1	equilibrium

Atom	y (Å)	z (Å)
O1	0.0000	0.1173
H2	0.7572	-0.4692
H3	-0.7572	-0.4692

	O1	H2	H3
O1		0.9578	0.9578
H2	0.9578		1.5144
H3	0.9578	1.5144

	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	¹A₁	C_2v	True				1.857	1991Sho/Ebe:5875-5882	MW μ_e μ₀ = 1.85498 μ_ν1ν2ν3 = -1.8570 - 0.051(ν1+0.5) + 0.0317(ν2+0.5) - 0.0225(ν3+0.5)	C_2v	1	2

Vibrational Quantum numbers	Dip total	Squib
equil	1.857	1991Sho/Ebe:5875-5882
000	1.855	1991Sho/Ebe:5875-5882
100	1.860
010	1.823
001	1.877

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
1979Hoy/Bun:1	AR Hoy, PR Bunker, "A precise Solution of the Rotation Beninding Schrodinger Equation for a Triatomic Molecule with Application to the Water Molecule" J. Molecular Spectroscopy 74, 1-8, 1979	10.1016/0022-2852(79)90019-5
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
1992Cul/Lie:502	F Culot, J Lievin "Ab initio Calculation of Vibrational Dipole Moment Matrix Elements. II. The Water Molecule as a Polyatomic Test Case" Physica Scripta 46, 502-517, 1992	10.1088/0031-8949/46/6/004
1997Oln/Can:59	TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98	10.1016/S0301-0104(97)00145-6
2006Rus/Pin:6592	B Ruscic, RE Pinzon, ML Morton, NK Srinivasan, M-C Su, JW Sutherland, JV Michael "Active Thermochemical Tables: Accurate Enthalpy of Formation of Hydroperoxyl Radical, HO2" J. Phys. Chem. A 2006, 110, 6592-6601	10.1021/jp056311j
CODATA	Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989	10.1002/bbpc.19900940121
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

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Experimental data for H2O (Water)

Experimental data for H₂O (Water)