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	hartrees
Energy at 0K	-836.997410
Energy at 298.15K
HF Energy	-836.997410
Nuclear repulsion energy	148.486998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3135	6.99
2	A	3117	3117	6.60
3	A	3037	3037	17.76
4	A	2608	2608	7.89
5	A	1479	1479	8.34
6	A	1458	1458	8.26
7	A	1345	1345	3.21
8	A	974	974	5.69
9	A	970	970	3.31
10	A	883	883	4.71
11	A	682	682	1.79
12	A	498	498	0.71
13	A	331	331	12.57
14	A	239	239	0.17
15	A	165	165	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.664	0.679	-0.005
S2	-0.474	-0.702	0.015
S3	1.359	0.245	-0.088
H4	1.573	0.446	1.229
H5	-1.523	1.295	-0.890
H6	-2.651	0.217	-0.038
H7	-1.577	1.282	0.896

	C1	S2	S3	H4	H5	H6	H7
C1		1.8227	3.0542	3.4721	1.0870	1.0907	1.0874
S2	1.8227		2.0648	2.6419	2.4305	2.3643	2.4349
S3	3.0542	2.0648		1.3493	3.1702	4.0102	3.2653
H4	3.4721	2.6419	1.3493		3.8470	4.4164	3.2770
H5	1.0870	2.4305	3.1702	3.8470		1.7773	1.7859
H6	1.0907	2.3643	4.0102	4.4164	1.7773		1.7770
H7	1.0874	2.4349	3.2653	3.2770	1.7859	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.383	S2	C1	H5	110.746
S2	C1	H6	105.735	S2	C1	H7	111.052
S2	S3	H4	99.252	H5	C1	H6	109.408
H5	C1	H7	110.434	H6	C1	H7	109.343

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

using model chemistry: B3LYP/cc-pCVTZ

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	-0.258
2	S	-0.054
3	S	-0.136
4	H	0.113
5	H	0.120
6	H	0.106
7	H	0.110

	x	y	z	Total
	-1.023	1.171	0.771	1.735
CHELPG
AIM
ESP

	x	y	z
x	10.092	0.253	0.176
y	0.253	6.734	0.090
z	0.176	0.090	5.860

<r²>	103.061
(<r²>)^1/2	10.152

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

using model chemistry: B3LYP/cc-pCVTZ

States and conformations

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