CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-372.79	3.35	kJ mol^-1	webbook
Hfg(0K)		3.35	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

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	3018		1970McL/Car:1121				B1 & B2 reversed
2	A₁	2936		1970McL/Car:1121
3	A₁	1451		1970McL/Car:1121
4	A₁	1337		1970McL/Car:1121
5	A₁	1121		1970McL/Car:1121
6	A₁	1013		1970McL/Car:1121
7	A₁	703		1970McL/Car:1121
8	A₁	496		1970McL/Car:1121
9	A₁	294		1970McL/Car:1121
10	A₂	3024		1970McL/Car:1121
11	A₂	1405		1970McL/Car:1121
12	A₂	937		1970McL/Car:1121
13	A₂	326		1970McL/Car:1121
14	A₂							CH3 torsion
15	B₁	3025		1970McL/Car:1121				B1 & B2 reversed
16	B₁	1428		1970McL/Car:1121				B1 & B2 reversed
17	B₁	1269		1970McL/Car:1121				B1 & B2 reversed
18	B₁	986		1970McL/Car:1121				B1 & B2 reversed
19	B₁	396		1970McL/Car:1121				B1 & B2 reversed
20	B₁	262		1970McL/Car:1121				B1 & B2 reversed
21	B₂	3017		1970McL/Car:1121				B1 & B2 reversed
22	B₂	2936		1970McL/Car:1121				B1 & B2 reversed
23	B₂	1438		1970McL/Car:1121				B1 & B2 reversed
24	B₂	1322		1970McL/Car:1121				B1 & B2 reversed
25	B₂	958		1970McL/Car:1121				B1 & B2 reversed
26	B₂	771		1970McL/Car:1121				B1 & B2 reversed
27	B₂	465		1970McL/Car:1121				B1 & B2 reversed

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCS	1.777	0.006	1	4			1998Kuc	r0
rSO	1.431	0.004	1	2			1998Kuc	r0
rCH	1.091		4	6			1998Kuc	!assumed, r0
aCSC	103.3	0.2	4	1	5		1998Kuc	r0
aOSO	121	0.3	2	1	3		1998Kuc	r0
aHCH	109.6		6	4	8		1998Kuc	!assumed
aCSO	107.8		2	1	4		1972Sai/Mak:92	by symmetry

Bond Type	Count
H-C	6
C-S	2
O=S	2

Atom 1	Atom 2
S1	O2
S1	O3
S1	C4
S1	C5
C4	H6
C4	H8
C4	H9
C5	H7
C5	H10
C5	H11

	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	¹A₁	C_2v	True				4.490	NSRDS-NBS10	DR	C_2v	1	2

squib	reference	DOI
1970McL/Car:1121	McLachlan and Carter. Vibrational spectra of crystalline dimethyl sulfone. Spectrochimica Acta. Vol. 26A. Pgs. 1121-1127.	10.1016/0584-8539(70)80016-2
1972Sai/Mak:92	S. Saito, F Makino "The Microwave Spectrum of Dimethyl Sulfone" Bull. Chem. Soc. Japan 45, 92-94, 1972	10.1246/bcsj.45.92
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C2H6O2S (Dimethyl sulfone)

Experimental data for C₂H₆O₂S (Dimethyl sulfone)