CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-732.73	2.00	kJ mol^-1	Gurvich
Hfg(0K)	-719.00	2.00	kJ mol^-1	Gurvich
Entropy (298.15K)	299.28		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	16.51		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	84.40		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	3563		1999Giv/Lar:35
2	A	1216		1999Giv/Lar:35
3	A	1136		1999Giv/Lar:35
4	A	831		1999Giv/Lar:35
5	A	548		1999Giv/Lar:35
6	A	422		1999Giv/Lar:35
7	A	379		1999Giv/Lar:35
8	A	224		1999Giv/Lar:35
9	B	3567		1999Giv/Lar:35
10	B	1452		1999Giv/Lar:35
11	B	1157		1999Giv/Lar:35
12	B	882		1999Giv/Lar:35
13	B	558		1999Giv/Lar:35
14	B	506		1999Giv/Lar:35
15	B	288		1999Giv/Lar:35

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rOH	0.970		5	6			1981Kuc/Sue:2561
rSO	1.574		1	4			1981Kuc/Sue:2561
rSO	1.422		1	2			1981Kuc/Sue:2561
aHOS	108.5		1	5	6		1981Kuc/Sue:2561
aOSO	101.3		4	1	5		1981Kuc/Sue:2561
aOSO	123.3		2	1	3		1981Kuc/Sue:2561
dOSOH	-90.9		3	1	4	7	1981Kuc/Sue:2561
dOOSOO	88.4		2	3	1	4	1981Kuc/Sue:2561

Atom	x (Å)	y (Å)	z (Å)
S1	0.0000	0.0000	0.1248
O2	1.2510	-0.0349	0.8000
O3	-1.2510	0.0349	0.8000
O4	0.0000	-1.2172	-0.8732
O5	0.0000	1.2172	-0.8732
H6	-0.3548	1.9933	-0.4121
H7	0.3548	-1.9933	-0.4121

	S1	O2	O3	O4	O5	H6	H7
S1		1.4220	1.4220	1.5740	1.5740	2.0946	2.0946
O2	1.4220		2.5029	2.4005	2.4357	2.8568	2.4713
O3	1.4220	2.5029		2.4357	2.4005	2.4713	2.8568
O4	1.5740	2.4005	2.4357		2.4343	3.2627	0.9700
O5	1.5740	2.4357	2.4005	2.4343		0.9700	3.2627
H6	2.0946	2.8568	2.4713	3.2627	0.9700		4.0492
H7	2.0946	2.4713	2.8568	0.9700	3.2627	4.0492

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O4	H7	108.500	S1	O5	H6	108.500
O2	S1	O3	123.300	O2	S1	O4	106.385
O2	S1	O5	108.668	O3	S1	O4	108.668
O3	S1	O5	106.385	O4	S1	O5	101.300

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				2.725	1981Kuc/Sue:2561		C₂	1	3

squib	reference	DOI
1981Kuc/Sue:2561	Kuczkowski, Suenram, Lovas, Microwave Spectra, Structure, and Dipole Moment of Sulfuric Acid, J. Am. Chem. Soc., Vol. 103, pgs. 2561-2566	10.1021/ja00400a013
1999Giv/Lar:35	A. Given, L. A. Larsen, A. Loewenschuss, C. J. Nielsen, "Matrix isolation mid- and far-infrared spectra of sulfuric acid and deuterated sulfuric acid vapors" J. Mol. Struct. 509 (1999) 35-47	10.1016/S0022-2860(99)00209-4
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-O	2
O-S	2
O=S	2

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Experimental data for H2SO4 (Sulfuric acid)

Experimental data for H₂SO₄ (Sulfuric acid)