CCCBDB listing of experimental data page 2

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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	3213		webbook
2	A₁	1408		webbook
3	B₂	3259		webbook

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rOH	0.999	0.001	1	2			1992Hue/Pur:5977
aHOH	109.3	0.1	2	1	3		1992Hue/Pur:5977

Atom	y (Å)	z (Å)
O1	0.0000	0.1156
H2	0.8150	-0.4625
H3	-0.8150	-0.4625

	O1	H2	H3
O1		0.9992	0.9992
H2	0.9992		1.6300
H3	0.9992	1.6300

Atom 1	Atom 2
O1	H2
O1	H3

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

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	²B₁	C_2v	True							C_2v	1	2

squib	reference	DOI
1992Hue/Pur:5977	TR Huet, CJ Pursell, WC Ho, BM Dinelli, and T Oka "Infrared spectroscopy and equilibrium structure of H2O + (X̃ 2B1)" J. Chem. Phys. 97, 5977 (1992)	10.1063/1.463735
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for H2O+ (water cation)

Experimental data for H₂O⁺ (water cation)