CCCBDB listing of experimental data page 2

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Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rSS	2.038		2	3			1986Tyb/Ha:353
rCS	1.823		1	2			1986Tyb/Ha:353
rHS	1.339		3	4			1986Tyb/Ha:353
rHC	1.089		1	6			1986Tyb/Ha:353
rHC	1.087		1	7			1986Tyb/Ha:353
rHC	1.087		1	5			1986Tyb/Ha:353
aCSS	102.5		1	2	3		1986Tyb/Ha:353
aHSS	98.3		2	3	4		1986Tyb/Ha:353
aHCS	106.6		2	1	6
aHCS	110.1		2	1	7		1986Tyb/Ha:353
aCHS	109.8		2	1	5		1986Tyb/Ha:353
dHCCS	88.9		1	2	3	4	1986Tyb/Ha:353
dHCSS	176.2		3	2	1	6	1986Tyb/Ha:353
dHCSS	-65.1		3	2	1	7	1986Tyb/Ha:353
dHCSS	57.5		3	2	1	5	1986Tyb/Ha:353

Atom	x (Å)	y (Å)	z (Å)
C1	-1.6463	0.6787	-0.0033
S2	-0.4606	-0.7060	0.0127
S3	1.3362	0.2507	-0.0867
H4	1.5393	0.4174	1.2263
H5	-1.4978	1.2802	-0.8965
H6	-2.6411	0.2362	-0.0211
H7	-1.5319	1.2789	0.8957

	C1	S2	S3	H4	H5	H6	H7
C1		1.8230	3.0141	3.4246	1.0870	1.0890	1.0870
S2	1.8230		2.0380	2.5950	2.4181	2.3756	2.4222
S3	3.0141	2.0380		1.3390	3.1220	3.9779	3.2012
H4	3.4246	2.5950	1.3390		3.8045	4.3663	3.2067
H5	1.0870	2.4181	3.1220	3.8045		1.7786	1.7925
H6	1.0890	2.3756	3.9779	4.3663	1.7786		1.7771
H7	1.0870	2.4222	3.2012	3.2067	1.7925	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.500	S2	C1	H5	109.800
S2	C1	H6	106.600	S2	C1	H7	110.100
S2	S3	H4	98.300	H5	C1	H6	109.647
H5	C1	H7	111.078	H6	C1	H7	109.512

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

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	1.082	1.217	0.757	1.796	1986Tyb/Ha:353	a=x, b=y, c=z	C₁	3	5

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Experimental data for CH3SSH (Hydrogen methyl disulfide)

Experimental data for CH₃SSH (Hydrogen methyl disulfide)