CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-37.50	2.00	kJ mol^-1	webbook
Hfg(0K)		2.00	kJ mol^-1	webbook
Entropy (298.15K)	285.96		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	15.72		kJ mol^-1	TRC
Heat Capacity (298.15K)	74.06		J K^-1 mol^-1	TRC

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	2997		1994Ell/Ste:913-928
2	A₁	2925
3	A₁	1447
4	A₁	1337
5	A₁	1030
6	A₁	695
7	A₁	280
8	A₂	2970		1994Ell/Ste:913-928
9	A₂	1427
10	A₂	946
11	A₂	175
12	B₁	2970		1994Ell/Ste:913-928				B1 B2 switched
13	B₁	1439
14	B₁	973
15	B₁	183
16	B₂	2999		1994Ell/Ste:913-928				B1 B2 switched
17	B₂	2919
18	B₂	1442
19	B₂	1315
20	B₂	903
21	B₂	742

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCS	1.802		1	2			1961Pie/Hay:479-485
rCH	1.091		2	4			1961Pie/Hay:479-485
aCSC	98.9		2	1	3		1961Pie/Hay:479-485
aHCH	109.6		4	2	6		1961Pie/Hay:479-485

Atom	x (Å)	y (Å)	z (Å)
S1	0.0000	0.5892	0.0000
C2	1.3692	-0.5828	0.0000
C3	-1.3692	-0.5828	0.0000
H4	2.2861	0.0081	0.0000
H5	-2.2861	0.0081	0.0000
H6	1.3392	-1.2114	0.8909
H7	1.3392	-1.2114	-0.8909
H8	-1.3392	-1.2114	-0.8909
H9	-1.3392	-1.2114	0.8909

	S1	C2	C3	H4	H5	H6	H7	H8	H9
S1		1.8023	1.8023	2.3588	2.3588	2.4144	2.4144	2.4144	2.4144
C2	1.8023		2.7384	1.0908	3.7028	1.0908	1.0908	2.9196	2.9196
C3	1.8023	2.7384		3.7028	1.0908	2.9196	2.9196	1.0908	1.0908
H4	2.3588	1.0908	3.7028		4.5722	1.7826	1.7826	3.9273	3.9273
H5	2.3588	3.7028	1.0908	4.5722		3.9273	3.9273	1.7826	1.7826
H6	2.4144	1.0908	2.9196	1.7826	3.9273		1.7818	3.2169	2.6784
H7	2.4144	1.0908	2.9196	1.7826	3.9273	1.7818		2.6784	3.2169
H8	2.4144	2.9196	1.0908	3.9273	1.7826	3.2169	2.6784		1.7818
H9	2.4144	2.9196	1.0908	3.9273	1.7826	2.6784	3.2169	1.7818

	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	C2	H4	106.637	S1	C2	H6	110.724
S1	C2	H7	110.724	S1	C3	H5	106.637
S1	C3	H8	110.724	S1	C3	H9	110.724
C2	S1	C3	98.875	H4	C2	H6	109.591
H4	C2	H7	109.591	H5	C3	H8	109.591
H5	C3	H9	109.591	H6	C2	H7	109.527
H8	C3	H9	109.527

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				1.500	1961Pie/Hay:479-485	MW +-0.01 μ₀	C_2v	1	2

squib	reference	DOI
1961Pie/Hay:479-485	L Pierce, M Hayashi "Microwave Spectrum, Dipole Moment, Structure, and Internal Rotation of Dimethyl Sulfide" J. Chem. Phys. 35, 479 (1961)	10.1063/1.1731956
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1984Gra/Gub	CG Gray, KE Gubbins "Theory of molecular fluids. Volume 1:Fundamentals" Clarendon Press, Oxford 1984
1994Ell/Ste:913-928	J Ellwood, D Steele "Vibrational absorption intensities in chemical analysis--VIII. Dimethyl sulphide" Spectrochimica Acta, Vol. 50A, No. 5, pp. 913-928, 1994	10.1016/0584-8539(94)80140-1
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-S	2
H-C	6

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Experimental data for CH3SCH3+ (dimethyl sulfide cation)

Experimental data for CH₃SCH₃⁺ (dimethyl sulfide cation)