CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-150.50	1.50	kJ mol^-1	webbook
Hfg(0K)		1.50	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	A'	3010		1972Gei/Han:283
2	A'	3010
3	A'	2933
4	A'	1419
5	A'	1405
6	A'	1304
7	A'	1102
8	A'	1016
9	A'	1006
10	A'	672
11	A'	382
12	A'	308
13
14	A"	3010
15	A"	3010
16	A"	2933
17	A"	1455
18	A"	1440
19	A"	1319
20	A"	953
21	A"	933
22	A"	695
23	A"	333
24

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCS	1.799		1	3			1998Kuc
rSO	1.485		1	2			1998Kuc
rCH	1.054		3	7			1998Kuc
rCH	1.097		3	8			1998Kuc
rCH	1.093		3	5			1998Kuc
aCSC	96.6		3	1	4		1998Kuc
aCSO	106.5		2	1	3		1998Kuc
aHCS	108.3		1	3	7		1998Kuc
aHCS	108.2		1	3	8		1998Kuc
aHCS	109.6		1	3	5		1998Kuc
aHCH	113.6		7	3	8		1998Kuc
aHCH	106.6		5	3	7		1998Kuc
aHCH	110.6		5	3	8		1998Kuc

Atom	x (Å)	y (Å)	z (Å)
S1	0.0000	0.1432	0.4202
O2	0.0000	1.4024	-0.3667
C3	1.3425	-0.8664	-0.2227
C4	-1.3425	-0.8664	-0.2227
H5	2.2553	-0.4311	0.0751
H6	-2.2553	-0.4311	0.0751
H7	1.3057	-1.8579	0.2349
H8	1.2255	-0.9383	-1.3113
H9	-1.3057	-1.8579	0.2349
H10	-1.2255	-0.9383	-1.3113

	S1	O2	C3	C4	H5	H6	H7	H8	H9	H10
S1		1.4849	1.7986	1.7986	2.3527	2.3527	2.3966	2.3811	2.3966	2.3811
O2	1.4849		2.6402	2.6402	2.9399	2.9399	3.5632	2.8059	3.5632	2.8059
C3	1.7986	2.6402		2.6850	1.0542	3.6363	1.0926	1.0972	2.8645	2.7901
C4	1.7986	2.6402	2.6850		3.6363	1.0542	2.8645	2.7901	1.0926	1.0972
H5	2.3527	2.9399	1.0542	3.6363		4.5106	1.7213	1.8000	3.8395	3.7809
H6	2.3527	2.9399	3.6363	1.0542	4.5106		3.8395	3.7809	1.7213	1.8000
H7	2.3966	3.5632	1.0926	2.8645	1.7213	3.8395		1.8008	2.6114	3.1054
H8	2.3811	2.8059	1.0972	2.7901	1.8000	3.7809	1.8008		3.1054	2.4510
H9	2.3966	3.5632	2.8645	1.0926	3.8395	1.7213	2.6114	3.1054		1.8008
H10	2.3811	2.8059	2.7901	1.0972	3.7809	1.8000	3.1054	2.4510	1.8008

	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	C3	H5	108.273	S1	C3	H7	109.544
S1	C3	H9	56.437	S1	C4	H6	108.273
S1	C4	H8	57.787	S1	C4	H10	108.169
O2	S1	C3	106.654	O2	S1	C4	106.654
C3	S1	C4	96.562	H5	C3	H7	106.592
H5	C3	H9	153.931	H6	C4	H8	156.603
H6	C4	H10	113.556	H7	C3	H9	65.661
H8	C4	H10	60.861

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^'	C_s	True				3.960	NSRDS-NBS10	MW	C_s	2	3

squib	reference	DOI
1969Fed/Dre:266	W Feder, H Dreizler, HD Rudolph, Vtypke "rs-Struktur von Dimeethylsulfoxid im Vergleich zur r0 Struktur" Z. Naturforsch 24a, 266-278, 1969	10.1515/zna-1969-0215
1972Gei/Han:283	G Gieseler, G Hanschmann "Schwingungsverhalten von Dimethylsulfid, Dimethylsulfoxid, Dimethylsulfon und den Entsprechenden Perdeuterierten Verbindungen" J. Mol. Structure 11, 283, 1972	10.1016/0022-2860(72)80013-9
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

Bond Type	Count
H-C	6
C-S	2
O=S	1

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Experimental data for CH3SOCH3 (Dimethyl sulfoxide)

Experimental data for CH₃SOCH₃ (Dimethyl sulfoxide)