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	hartrees
Energy at 0K	-836.559666
Energy at 298.15K
HF Energy	-836.559666
Nuclear repulsion energy	148.546247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3073	3073	5.96
2	A	3057	3057	5.88
3	A	2970	2970	16.23
4	A	2527	2527	10.65
5	A	1423	1423	8.84
6	A	1401	1401	8.76
7	A	1286	1286	1.96
8	A	937	937	5.18
9	A	932	932	4.43
10	A	851	851	5.33
11	A	672	672	3.03
12	A	499	499	0.71
13	A	339	339	12.14
14	A	232	232	0.21
15	A	159	159	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-1.664	0.675	-0.005
S2	-0.469	-0.701	0.016
S3	1.355	0.245	-0.089
H4	1.574	0.453	1.239
H5	-1.519	1.301	-0.893
H6	-2.657	0.205	-0.049
H7	-1.588	1.279	0.907

	C1	S2	S3	H4	H5	H6	H7
C1		1.8226	3.0509	3.4764	1.0957	1.0996	1.0963
S2	1.8226		2.0581	2.6467	2.4367	2.3688	2.4420
S3	3.0509	2.0581		1.3621	3.1662	4.0127	3.2744
H4	3.4764	2.6467	1.3621		3.8518	4.4300	3.2850
H5	1.0957	2.4367	3.1662	3.8518		1.7912	1.8013
H6	1.0996	2.3688	4.0127	4.4300	1.7912		1.7912
H7	1.0963	2.4420	3.2744	3.2850	1.8013	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.492	S2	C1	H5	110.752
S2	C1	H6	105.641	S2	C1	H7	111.117
S2	S3	H4	99.381	H5	C1	H6	109.356
H5	C1	H7	110.525	H6	C1	H7	109.317

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

using model chemistry: PBEPBEultrafine/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	-0.254
2	S	-0.063
3	S	-0.145
4	H	0.124
5	H	0.120
6	H	0.106
7	H	0.111

	x	y	z	Total
	-1.018	1.158	0.762	1.720
CHELPG
AIM
ESP

	x	y	z
x	10.349	0.235	0.201
y	0.235	6.852	0.101
z	0.201	0.101	5.992

<r²>	102.857
(<r²>)^1/2	10.142

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

using model chemistry: PBEPBEultrafine/cc-pCVTZ

States and conformations

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