CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)		1.70	kJ mol^-1	1999BIS/CHO805
Hfg(0K)	129.86	1.70	kJ mol^-1	1999BIS/CHO805
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

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	2960		VEELB
2	A₁	1313		VEELB
3	A₁	727		VEELB
4	E	2706		VEELB
5	E	1496		VEELB
6	E	586		VEELB

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.090		1	3			1986End/Sai:1770
rCS	1.791		1	2			1986End/Sai:1770
aHCS	110		2	1	3		1986End/Sai:1770
aHCH	108.94		3	1	4		1986End/Sai:1770	by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	-1.1018	0.0001	-0.0031
S2	0.6892	0.0000	0.0004
H3	-1.4766	-0.0078	1.0204
H4	-1.4704	0.8988	-0.4977
H5	-1.4695	-0.8918	-0.5105

	C1	S2	H3	H4	H5
C1		1.7910	1.0900	1.0900	1.0900
S2	1.7910		2.3940	2.3916	2.3909
H3	1.0900	2.3940		1.7682	1.7678
H4	1.0900	2.3916	1.7682		1.7906
H5	1.0900	2.3909	1.7678	1.7906

	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
S2	C1	H3	110.000	S2	C1	H4	109.819
S2	C1	H5	109.766	H3	C1	H4	108.406
H3	C1	H5	108.372	H4	C1	H5	110.450

Bond Type	Count
H-C	3
C-S	1

Experimental data for CH3S (thiomethoxy)

Experimental data for CH₃S (thiomethoxy)