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	hartrees
Energy at 0K	-836.585340
Energy at 298.15K
HF Energy	-836.585340
Nuclear repulsion energy	149.531064

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	3180	3046	3.47	53.01	0.75	0.86
2	A	3163	3029	3.51	81.94	0.74	0.85
3	A	3063	2933	12.83	134.69	0.03	0.05
4	A	2656	2544	5.16	137.27	0.29	0.45
5	A	1472	1409	8.58	10.57	0.74	0.85
6	A	1451	1389	7.93	15.07	0.75	0.86
7	A	1339	1282	3.22	3.28	0.48	0.65
8	A	974	933	8.32	3.70	0.43	0.60
9	A	968	927	4.03	3.31	0.70	0.82
10	A	889	852	6.73	19.20	0.59	0.74
11	A	719	688	2.05	9.59	0.26	0.42
12	A	532	509	0.57	11.30	0.19	0.32
13	A	335	321	15.84	3.49	0.75	0.86
14	A	242	232	0.26	4.69	0.55	0.71
15	A	168	161	0.48	0.02	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.645	0.676	-0.005
S2	-0.469	-0.699	0.016
S3	1.345	0.243	-0.088
H4	1.559	0.449	1.229
H5	-1.498	1.295	-0.891
H6	-2.638	0.217	-0.044
H7	-1.562	1.279	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8094	3.0226	3.4417	1.0908	1.0943	1.0912
S2	1.8094		2.0470	2.6278	2.4202	2.3554	2.4268
S3	3.0226	2.0470		1.3500	3.1358	3.9836	3.2405
H4	3.4417	2.6278	1.3500		3.8153	4.3926	3.2467
H5	1.0908	2.4202	3.1358	3.8153		1.7829	1.7923
H6	1.0943	2.3554	3.9836	4.3926	1.7829		1.7825
H7	1.0912	2.4268	3.2405	3.2467	1.7923	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.045	S2	C1	H5	110.676
S2	C1	H6	105.774	S2	C1	H7	111.149
S2	S3	H4	99.294	H5	C1	H6	109.368
H5	C1	H7	110.455	H6	C1	H7	109.295

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.454
2	S	-0.048
3	S	-0.213
4	H	0.186
5	H	0.181
6	H	0.176
7	H	0.172

	x	y	z	Total
	-1.110	1.290	0.866	1.909
CHELPG
AIM
ESP

	x	y	z
x	9.272	0.355	0.168
y	0.355	6.198	0.082
z	0.168	0.082	5.511

<r²>	101.433
(<r²>)^1/2	10.071

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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