CCCBDB listing of experimental data page 2

Experimental data for CH₃SCH₂CH₃ (Ethane, (methylthio)-)

Other names
(Methylthio)ethane; 2-Thiabutane; Ethane, (methylthio)-; Ethyl methyl sulfide; Ethyl methyl sulphide; Methyl ethyl sulfide; Sulfide, ethyl methyl; ethyl(methyl)sulfane;

Other names

(Methylthio)ethane; 2-Thiabutane; Ethane, (methylthio)-; Ethyl methyl sulfide; Ethyl methyl sulphide; Methyl ethyl sulfide; Sulfide, ethyl methyl; ethyl(methyl)sulfane;

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3	WXEHBUMAEPOYKP-UHFFFAOYSA-N	CCSC	ethyl(methyl)sulfane

INChI

INChIKey

SMILES

IUPAC name

InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3

WXEHBUMAEPOYKP-UHFFFAOYSA-N

CCSC

ethyl(methyl)sulfane

State	Conformation
¹A^'	CS

State

Conformation

¹A^'

Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-60.30	1.10	kJ mol^-1	webbook
Hfg(0K)		1.10	kJ mol^-1	webbook
Entropy (298.15K)	333.20		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	19.13		kJ mol^-1	TRC
Heat Capacity (298.15K)	95.06		J K^-1 mol^-1	TRC

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1) vibrations

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'	2991		1969Sco/El-:317
2	A'	2957		1969Sco/El-:317
3	A'	2920		1969Sco/El-:317
4	A'	2871		1969Sco/El-:317
5	A'	2830		1969Sco/El-:317
6	A'	1461		1969Sco/El-:317
7	A'	1435		1969Sco/El-:317
8	A'	1427		1969Sco/El-:317
9	A'	1377		1969Sco/El-:317
10	A'	1321		1969Sco/El-:317
11	A'	1262		1969Sco/El-:317
12	A'	1060		1969Sco/El-:317
13	A'
14	A'	968		1969Sco/El-:317
15	A'	727		1969Sco/El-:317
16	A'	654		1969Sco/El-:317
17	A'	353		1969Sco/El-:317
18	A'	227		1969Sco/El-:317
19	A"	2991		1969Sco/El-:317
20	A"	2957		1969Sco/El-:317
21	A"	2920		1969Sco/El-:317
22	A"	1449		1969Sco/El-:317
23	A"	1435		1969Sco/El-:317
24	A"	1239		1969Sco/El-:317
25	A"
26	A"	954		1969Sco/El-:317
27	A"	757		1969Sco/El-:317
28	A"
29	A"
30	A"

vibrational zero-point energy: 20771.5 cm^-1 (from fundamental vibrations)
Calculated vibrational frequencies for CH₃SCH₂CH₃ (Ethane, (methylthio)-).

Rotational Constants (cm^-1)

See section I.F.4 to change rotational constant units

A	B	C	reference	comment

Calculated rotational constants for CH₃SCH₂CH₃ (Ethane, (methylthio)-).

Product of moments of inertia
	amu³Å⁶		0	gm³ cm⁶

Geometric Data
picture of Ethane, (methylthio)-

Point Group C_s

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCS	1.804		8	9			1987Kuchitsu(II/15)	from end C
rCS	1.804		5	8			1987Kuchitsu(II/15)	to ethyl side
rCC	1.530		1	5			1987Kuchitsu(II/15)
rCH	1.090		9	11			1987Kuchitsu(II/15)	methyl side, in plane
rCH	1.089		9	10			1987Kuchitsu(II/15)	methyl side, out of plane
rCH	1.097		5	6			1987Kuchitsu(II/15)	ethyl side, out of plane
rCH	1.087		1	2			1987Kuchitsu(II/15)	ethyl side, end C, in plane
rCH	1.092		1	3			1987Kuchitsu(II/15)	ethyl side, end C, out of plane
aCSC	99		5	8	9		1987Kuchitsu(II/15)
aCCS	109.5		1	5	8		1987Kuchitsu(II/15)
aHCC	110.7		1	5	6		1987Kuchitsu(II/15)	ethyl side, to C next to S
aHCS	108.8		6	5	8		1987Kuchitsu(II/15)	to ethyl side
aHCH	108.4		6	5	7		1987Kuchitsu(II/15)	ethyl side, C next to S
aHCS	106.7		8	9	11		1987Kuchitsu(II/15)	to methyl side, H in plane
aHCS	110.8		8	9	10		1987Kuchitsu(II/15)	to methyl side, H out of plane
aHCH	109.5		10	9	11		1987Kuchitsu(II/15)	methyl side, in to out of plane
aHCH	109.5		10	9	12		1987Kuchitsu(II/15)	methyl side, out to out of plane
aHCC	110.6		2	1	5		1987Kuchitsu(II/15)	ethyl side, to end C
aHCH	108.2		2	1	3		1987Kuchitsu(II/15)	ethyl side, end C, out to in plane
aHCH	108.6		3	1	4		1987Kuchitsu(II/15)	ethyl side, end C, out to out of plane
dCCSC	180		1	5	8	9	1987Kuchitsu(II/15)

Cartesians

Atom	x (Å)	y (Å)	z (Å)
C1	1.7126	-1.3167	0.0000
H2	2.1980	-0.9033	0.8866
H3	2.1980	-0.9033	-0.8866
H4	1.8653	-2.3929	0.0000
C5	0.2190	-0.9848	0.0000
H6	-0.2706	-1.4009	0.8891
H7	-0.2706	-1.4009	-0.8891
S8	0.0000	0.8058	0.0000
C9	-1.8029	0.8696	0.0000
H10	-2.2069	0.3880	0.8893
H11	-2.0790	1.9240	0.0000
H12	-2.2069	0.3880	-0.8893

Atom - Atom Distances bond lengths

Distances in Å

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.0920	1.0920	1.0870	1.5300	2.1751	2.1751	2.7273	4.1399	4.3657	4.9878	4.3657
H2	1.0920		1.7731	1.7651	2.1700	2.5183	3.0814	2.9221	4.4650	4.5903	5.2032	4.9218
H3	1.0920	1.7731		1.7651	2.1700	3.0814	2.5183	2.9221	4.4650	4.9218	5.2032	4.5903
H4	1.0870	1.7651	1.7651		2.1663	2.5173	2.5173	3.7028	4.9091	5.0107	5.8475	5.0107
C5	1.5300	2.1700	2.1700	2.1663		1.0970	1.0970	1.8040	2.7435	2.9258	3.7071	2.9258
H6	2.1751	2.5183	3.0814	2.5173	1.0970		1.7783	2.3944	2.8798	2.6362	3.8879	3.1799
H7	2.1751	3.0814	2.5183	2.5173	1.0970	1.7783		2.3944	2.8798	3.1799	3.8879	2.6362
S8	2.7273	2.9221	2.9221	3.7028	1.8040	2.3944	2.3944		1.8040	2.4157	2.3606	2.4157
C9	4.1399	4.4650	4.4650	4.9091	2.7435	2.8798	2.8798	1.8040		1.0890	1.0900	1.0890
H10	4.3657	4.5903	4.9218	5.0107	2.9258	2.6362	3.1799	2.4157	1.0890		1.7795	1.7786
H11	4.9878	5.2032	5.2032	5.8475	3.7071	3.8879	3.8879	2.3606	1.0900	1.7795		1.7795
H12	4.3657	4.9218	4.5903	5.0107	2.9258	3.1799	2.6362	2.4157	1.0890	1.7786	1.7795

Calculated geometries for CH₃SCH₂CH₃ (Ethane, (methylthio)-).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.700	C1	C5	H7	110.700
C1	C5	S8	109.500	H2	C1	H3	108.557
H2	C1	H4	108.200	H2	C1	C5	110.600
H3	C1	H4	108.200	H3	C1	C5	110.600
H4	C1	C5	110.600	C5	S8	C9	99.000
H6	C5	H7	108.291	H6	C5	S8	108.800
H7	C5	S8	108.800	S8	C9	H10	110.800
S8	C9	H11	106.700	S8	C9	H12	110.800
H10	C9	H11	109.500	H10	C9	H12	109.492
H11	C9	H12	109.500

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
H-C	8
C-C	1
C-S	2

Connectivity

Atom 1	Atom 2
C1	H2
C1	H3
C1	H4
C1	C5
C5	H6
C5	H7
C5	S8
S8	C9
C9	H10
C9	H11
C9	H12

Electronic energy levels (cm^-1)

Energy (cm^-1)	Degeneracy	reference	description
0	1		¹A^'

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	reference
8.550	0.010			webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole

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							C_s	2	3

Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for CH₃SCH₂CH₃ (Ethane, (methylthio)-).
Electric quadrupole moment

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True						C_s	2	3

Calculated electric quadrupole moments for CH₃SCH₂CH₃ (Ethane, (methylthio)-).

References
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squib	reference	DOI
1969Sco/El-:317	Scott and El-Sabban. A Valence Force Field for Aliphatic Sulfur Compounds: Alkanethiols and Thioalkanes. J. Mol. Spec. Vol. 30. pgs. 317-337.	10.1016/0022-2852(69)90267-7
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
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

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	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Experimental data for CH3SCH2CH3 (Ethane, (methylthio)-)

Experimental data for CH₃SCH₂CH₃ (Ethane, (methylthio)-)