CCCBDB listing of experimental data page 2

Other names
1-Propanethiol; 1-Propanethoil; 1-Propyl mercaptan; 3-Mercaptopropanol; n-C3H7SH; n-Propyl mercaptan; Propane-1-thiol; Propanethiol; Propyl mercaptan;

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3	SUVIGLJNEAMWEG-UHFFFAOYSA-N	CCCS	Propane-1-thiol

State	Conformation
¹A^'	CS

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)	-68.58	0.63	kJ mol^-1	webbook
Hfg(0K)		0.63	kJ mol^-1	webbook
Entropy (298.15K)	336.55		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	19.28		kJ mol^-1	TRC
Heat Capacity (298.15K)	94.89		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

Calculated vibrational frequencies for C₃H₇SH (1-Propanethiol).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.

Rotational Constants (cm^-1)

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

A	B	C	reference	comment

Calculated rotational constants for C₃H₇SH (1-Propanethiol).

Product of moments of inertia
	amu³Å⁶		0	gm³ cm⁶

Geometric Data
picture of 1-Propanethiol

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
rCC	1.536		4	7			1987Kuchitsu(II/15)	!assumed, other end from S
rCH	1.094		1	4			1987Kuchitsu(II/15)	!assumed, end C
rCC	1.529		7	10			1987Kuchitsu(II/15)	by S
rCH	1.092		5	7			1987Kuchitsu(II/15)	middle C
rCS	1.820		10	12			1987Kuchitsu(II/15)
rCH	1.090		8	10			1987Kuchitsu(II/15)	C by S
rSH	1.336		11	12			1987Kuchitsu(II/15)	!assumed
aHCH	108		1	4	2		1987Kuchitsu(II/15)	!assumed, end C
aHCC	111		1	4	7		1987Kuchitsu(II/15)	!assumed, from middle C to end C
aCCC	111.7		4	7	10		1987Kuchitsu(II/15)	!assumed
aHCC	107.9		4	7	5		1987Kuchitsu(II/15)	from end C to middle C
aHCC	110.6		5	7	10		1987Kuchitsu(II/15)	from C with S to middle C
aHCH	108.1		5	7	6		1987Kuchitsu(II/15)	middle C
aCCS	108.6		7	10	12		1987Kuchitsu(II/15)
aHCS	109.4		8	10	12		1987Kuchitsu(II/15)	H in CCCS plane
aHCS	109.4		9	10	12		1987Kuchitsu(II/15)	H out of CCCS plane
aHCC	110.2		7	10	9		1987Kuchitsu(II/15)	H out of CCCS plane from C with S to middle C
aHCC	110.2		7	10	8		1987Kuchitsu(II/15)	H in CCCS plane from C with S to middle C
aHCH	108.9		8	10	9		1987Kuchitsu(II/15)	C with S
aHSC	96.2		10	12	11		1987Kuchitsu(II/15)
dCCSH	180		7	10	12	11	1987Kuchitsu(II/15)

These cartesians were determined using some assumed coordinate values. Cartesians

Atom	x (Å)	y (Å)	z (Å)
H1	0.4116	-1.3820	-0.0000
H2	1.9413	-1.2690	0.8833
H3	1.9433	-1.2689	-0.8823
C4	1.4012	-0.9158	-0.0000
H5	1.8090	0.9911	0.8834
H6	1.8084	0.9893	-0.8846
C7	1.2881	0.6161	-0.0000
H8	-0.3765	1.6735	0.8875
H9	-0.3784	1.6748	-0.8862
C10	-0.1703	1.0752	-0.0000
H11	-2.4005	0.2698	-0.0000
S12	-1.2420	-0.3957	-0.0000

Atom - Atom Distances bond lengths

Distances in Å

	H1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	S12
H1		1.7701	1.7713	1.0940	2.8922	2.8908	2.1819	3.2779	3.2793	2.5252	3.2613	1.9254
H2	1.7701		1.7656	1.0940	2.2640	2.8711	2.1819	3.7458	4.1447	3.2764	4.6904	3.4171
H3	1.7713	1.7656		1.0940	2.8711	2.2622	2.1819	4.1438	3.7491	3.2773	4.6919	3.4186
C4	1.0940	1.0940	1.0940		2.1408	2.1395	1.5360	3.2638	3.2655	2.5365	3.9823	2.6939
H5	2.8922	2.2640	2.8711	2.1408		1.7680	1.0920	2.2896	2.8955	2.1692	4.3613	3.4659
H6	2.8908	2.8711	2.2622	2.1395	1.7680		1.0920	2.8952	2.2918	2.1692	4.3606	3.4650
C7	2.1819	2.1819	2.1819	1.5360	1.0920	1.0920		2.1626	2.1642	1.5290	3.7048	2.7250
H8	3.2779	3.7458	4.1438	3.2638	2.2896	2.8952	2.1626		1.7737	1.0900	2.6181	2.4121
H9	3.2793	4.1447	3.7491	3.2655	2.8955	2.2918	2.1642	1.7737		1.0900	2.6169	2.4121
C10	2.5252	3.2764	3.2773	2.5365	2.1692	2.1692	1.5290	1.0900	1.0900		2.3712	1.8200
H11	3.2613	4.6904	4.6919	3.9823	4.3613	4.3606	3.7048	2.6181	2.6169	2.3712		1.3360
S12	1.9254	3.4171	3.4186	2.6939	3.4659	3.4650	2.7250	2.4121	2.4121	1.8200	1.3360

Calculated geometries for C₃H₇SH (1-Propanethiol).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.000	H1	C4	H3	108.100
H1	C4	C7	111.000	H2	C4	H3	107.600
H2	C4	C7	111.000	H3	C4	C7	111.000
C4	C7	H5	107.900	C4	C7	H6	107.805
C4	C7	C10	111.700	H5	C7	H6	108.100
H5	C7	C10	110.600	H6	C7	C10	110.600
C7	C10	H8	110.200	C7	C10	H9	110.325
C7	C10	S12	108.600	H8	C10	H9	108.900
H8	C10	S12	109.400	H9	C10	S12	109.400
C10	S12	H11	96.200

Bond descriptions

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

Bond Type	Count
H-C	7
H-S	1
C-C	2
C-S	1

Connectivity

Atom 1	Atom 2
H1	C4
H2	C4
H3	C4
C4	C7
H5	C7
H6	C7
C7	C10
H8	C10
H9	C10
C10	S12
H11	S12

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
9.200	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 C₃H₇SH (1-Propanethiol).
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 C₃H₇SH (1-Propanethiol).

References
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squib	reference	DOI
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

Got a better number? Please email us at cccbdb@nist.gov

	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 C3H7SH (1-Propanethiol)

Experimental data for C₃H₇SH (1-Propanethiol)