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	hartrees
Energy at 0K	-836.940684
Energy at 298.15K
HF Energy	-836.940684
Nuclear repulsion energy	149.655225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3165	5.73
2	A	3150	3150	5.06
3	A	3059	3059	16.98
4	A	2679	2679	4.74
5	A	1484	1484	8.75
6	A	1465	1465	9.23
7	A	1357	1357	2.21
8	A	983	983	6.24
9	A	979	979	3.19
10	A	900	900	4.59
11	A	715	715	1.72
12	A	524	524	0.57
13	A	336	336	14.31
14	A	248	248	0.16
15	A	165	165	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	-1.644	0.676	-0.006
S2	-0.469	-0.700	0.015
S3	1.344	0.243	-0.088
H4	1.551	0.451	1.224
H5	-1.503	1.289	-0.893
H6	-2.635	0.224	-0.033
H7	-1.551	1.282	0.892

	C1	S2	S3	H4	H5	H6	H7
C1		1.8089	3.0207	3.4307	1.0869	1.0901	1.0873
S2	1.8089		2.0468	2.6201	2.4176	2.3553	2.4217
S3	3.0207	2.0468		1.3441	3.1380	3.9804	3.2281
H4	3.4307	2.6201	1.3441		3.8087	4.3769	3.2280
H5	1.0869	2.4176	3.1380	3.8087		1.7761	1.7851
H6	1.0901	2.3553	3.9804	4.3769	1.7761		1.7757
H7	1.0873	2.4217	3.2281	3.2280	1.7851	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.980	S2	C1	H5	110.719
S2	C1	H6	105.999	S2	C1	H7	111.011
S2	S3	H4	99.086	H5	C1	H6	109.344
H5	C1	H7	110.375	H6	C1	H7	109.281

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

using model chemistry: wB97X-D/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	-0.223
2	S	-0.062
3	S	-0.150
4	H	0.127
5	H	0.110
6	H	0.097
7	H	0.100

	x	y	z	Total
	-1.059	1.234	0.814	1.818
CHELPG
AIM
ESP

	x	y	z
x	9.768	0.274	0.157
y	0.274	6.631	0.089
z	0.157	0.089	5.787

<r²>	101.390
(<r²>)^1/2	10.069

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

using model chemistry: wB97X-D/cc-pCVTZ

States and conformations

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