CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-96.11	0.79	kJ mol^-1	webbook
Hfg(0K)		0.79	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	119.70		J K^-1 mol^-1	TRC

Bond Type	Count
H-C	9
H-S	1
C-C	3
C-S	1

Atom 1	Atom 2
S1	H2
S1	C6
C3	H4
C3	H5
C3	C6
C3	H15
C6	H7
C6	C8
C8	H9
C8	H10
C8	C11
C11	H12
C11	H13
C11	H14

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	C₁	True							C₁	3	5

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	C₁	True						C₁	3	5

	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

Atom 1	Atom 2
S1	H2
S1	C6
C3	H4
C3	H5
C3	C6
C3	H15
C6	H7
C6	C8
C8	H9
C8	H10
C8	C11
C11	H12
C11	H13
C11	H14

squib	reference	DOI
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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Atom 1	Atom 2
S1	H2
S1	C6
C3	H4
C3	H5
C3	C6
C3	H15
C6	H7
C6	C8
C8	H9
C8	H10
C8	C11
C11	H12
C11	H13
C11	H14

Experimental data for CH3CH(SH)CH2CH3 (2-Butanethiol)

Experimental data for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

Atom 1	Atom 2
S1	H2
S1	C6
C3	H4
C3	H5
C3	C6
C3	H15
C6	H7
C6	C8
C8	H9
C8	H10
C8	C11
C11	H12
C11	H13
C11	H14