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	hartrees
Energy at 0K	-836.458555
Energy at 298.15K
HF Energy	-836.458555
Nuclear repulsion energy	147.137959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3106	3064	5.40	60.49	0.75	0.86
2	A	3089	3047	5.25	93.57	0.74	0.85
3	A	2992	2951	13.55	156.88	0.03	0.05
4	A	2541	2507	22.72	180.31	0.29	0.45
5	A	1441	1421	11.13	15.24	0.74	0.85
6	A	1420	1400	9.41	21.92	0.75	0.86
7	A	1314	1296	2.55	9.56	0.39	0.56
8	A	954	941	9.77	6.55	0.59	0.74
9	A	950	937	7.60	6.49	0.70	0.83
10	A	853	842	10.69	40.23	0.61	0.75
11	A	674	665	2.58	9.13	0.29	0.45
12	A	485	478	0.81	11.74	0.28	0.44
13	A	329	325	20.11	9.58	0.75	0.86
14	A	229	226	0.33	6.04	0.57	0.73
15	A	167	165	0.72	0.03	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.671	0.687	-0.006
S2	-0.482	-0.708	0.016
S3	1.371	0.244	-0.089
H4	1.595	0.459	1.241
H5	-1.524	1.316	-0.895
H6	-2.670	0.222	-0.052
H7	-1.597	1.293	0.909

	C1	S2	S3	H4	H5	H6	H7
C1		1.8331	3.0761	3.5041	1.0990	1.1023	1.0996
S2	1.8331		2.0867	2.6792	2.4510	2.3775	2.4581
S3	3.0761	2.0867		1.3664	3.1903	4.0413	3.3029
H4	3.5041	2.6792	1.3664		3.8765	4.4629	3.3163
H5	1.0990	2.4510	3.1903	3.8765		1.7947	1.8060
H6	1.1023	2.3775	4.0413	4.4629	1.7947		1.7946
H7	1.0996	2.4581	3.3029	3.3163	1.8060	1.7946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.209	S2	C1	H5	110.936
S2	C1	H6	105.460	S2	C1	H7	111.433
S2	S3	H4	99.659	H5	C1	H6	109.233
H5	C1	H7	110.454	H6	C1	H7	109.176

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)

using model chemistry: PBEPBE/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.515
2	S	0.022
3	S	-0.110
4	H	0.095
5	H	0.176
6	H	0.168
7	H	0.165

	x	y	z	Total
	-1.114	1.381	0.998	2.036
CHELPG
AIM
ESP

	x	y	z
x	9.135	0.484	0.222
y	0.484	5.677	0.122
z	0.222	0.122	5.029

<r²>	104.462
(<r²>)^1/2	10.221

All results from a given calculation for CH3SSH (Hydrogen methyl disulfide)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)