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	hartrees
Energy at 0K	-836.496154
Energy at 298.15K
HF Energy	-836.496154
Nuclear repulsion energy	146.838444

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	3090	3073	4.89	66.32	0.75	0.86
2	A	3075	3057	4.71	105.36	0.74	0.85
3	A	2971	2954	16.57	186.46	0.02	0.05
4	A	2518	2504	15.07	201.98	0.26	0.41
5	A	1396	1388	9.88	13.31	0.75	0.86
6	A	1375	1367	8.94	16.71	0.75	0.86
7	A	1262	1255	3.84	4.78	0.39	0.56
8	A	925	919	6.79	4.57	0.52	0.69
9	A	920	915	5.17	4.29	0.66	0.79
10	A	833	828	4.73	33.60	0.60	0.75
11	A	670	666	3.40	9.66	0.24	0.39
12	A	486	484	0.94	8.78	0.29	0.45
13	A	322	321	15.67	14.13	0.75	0.86
14	A	230	229	0.33	6.43	0.60	0.75
15	A	163	162	0.58	0.02	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.667	0.693	-0.006
S2	-0.486	-0.710	0.015
S3	1.373	0.244	-0.090
H4	1.582	0.445	1.256
H5	-1.521	1.319	-0.906
H6	-2.673	0.227	-0.040
H7	-1.579	1.305	0.913

	C1	S2	S3	H4	H5	H6	H7
C1		1.8337	3.0738	3.4933	1.1064	1.1097	1.1071
S2	1.8337		2.0928	2.6741	2.4569	2.3799	2.4619
S3	3.0738	2.0928		1.3760	3.1931	4.0466	3.2928
H4	3.4933	2.6741	1.3760		3.8809	4.4532	3.2931
H5	1.1064	2.4569	3.1931	3.8809		1.8082	1.8197
H6	1.1097	2.3799	4.0466	4.4532	1.8082		1.8079
H7	1.1071	2.4619	3.2928	3.2931	1.8197	1.8079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.839	S2	C1	H5	110.929
S2	C1	H6	105.243	S2	C1	H7	111.269
S2	S3	H4	98.764	H5	C1	H6	109.364
H5	C1	H7	110.595	H6	C1	H7	109.283

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.157
2	S	-0.070
3	S	-0.110
4	H	0.106
5	H	0.082
6	H	0.076
7	H	0.074

	x	y	z	Total
	-0.965	1.189	0.880	1.766
CHELPG
AIM
ESP

	x	y	z
x	9.335	0.316	0.282
y	0.316	5.721	0.143
z	0.282	0.143	5.065

<r²>	104.462
(<r²>)^1/2	10.221

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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