CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-22.84	0.59	kJ mol^-1	webbook
Hfg(0K)	-11.88	0.59	kJ mol^-1	webbook
Entropy (298.15K)	255.14		J K^-1 mol^-1	webbook
Integrated Heat Capacity (0 to 298.15K)	12.10		kJ mol^-1	webbook
Heat Capacity (298.15K)	50.26		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	A'	3000		1974sve/kov
2	A'	2931		1974sve/kov
3	A'	2597		1974sve/kov
4	A'	1475		1974sve/kov
5	A'	1335		1974sve/kov
6	A'	1074		1974sve/kov				976 switched from mode 11
7	A'	803		1974sve/kov
8	A'	708		1974sve/kov
9	A"	3000		1974sve/kov
10	A"	1430		1974sve/kov
11	A"	976		1974sve/kov				1074 switched from mode 6

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCS	1.818		1	2			1966Herzberg
rCH	1.104		1	4			1966Herzberg
rSH	1.329		2	3			1966Herzberg
aHCH	110.3		4	1	5		1966Herzberg
aHSC	100.3		1	2	3		1966Herzberg

Atom	x (Å)	y (Å)	z (Å)
C1	-0.8500	-0.0344	-0.2000
S2	0.9000	-0.5125	-0.1219
H3	1.4219	0.5781	0.4250
H4	-0.9406	0.8688	-0.8219
H5	-1.4219	-0.8688	-0.6469
H6	-1.2031	0.1656	0.8219

	C1	S2	H3	H4	H5	H6
C1		1.8158	2.4346	1.1003	1.1059	1.0995
S2	1.8158		1.3270	2.4054	2.4070	2.4028
H3	2.4346	1.3270		2.6871	3.3659	2.6867
H4	1.1003	2.4054	2.6871		1.8114	1.8070
H5	1.1059	2.4070	3.3659	1.8114		1.8097
H6	1.0995	2.4028	2.6867	1.8070	1.8097

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	100.390	S2	C1	H4	108.653
S2	C1	H5	108.488	S2	C1	H6	108.508
H4	C1	H5	110.385	H4	C1	H6	110.459
H5	C1	H6	110.287

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				1.520	NSRDS-NBS10	MW	C_s	2	3

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1974sve/kov	L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974
1999Bet/Sas:789	FL Bettens, KVLN Sastry, E Herbst, S Albert, LC Osterling, FC De Lucia. "The millmeter- and submillimeter-wave spectrum of methyl mercaptan (CH3SH)" Astrophysical J. 510, 789-794, 1999	10.1086/306633
2015Tha/Wu:144302	AJ Thakkar, T Wu "How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?" J. Chem. Phys. 143, 144302 (2015)	10.1063/1.4932594
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
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	1
H-C	3
H-S	1

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Experimental data for CH3SH+ (Methanethiol cation)

Experimental data for CH₃SH⁺ (Methanethiol cation)