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	hartrees
Energy at 0K	-60.685559
Energy at 298.15K
HF Energy	-60.685559
Nuclear repulsion energy	45.523370

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	3236	3236	15.07	47.00	0.75	0.86
2	A	3218	3218	7.94	83.09	0.74	0.85
3	A	3097	3097	21.06	167.66	0.02	0.03
4	A	2558	2558	25.16	173.81	0.32	0.49
5	A	1515	1515	14.95	14.50	0.65	0.79
6	A	1499	1499	18.51	18.65	0.75	0.86
7	A	1414	1414	0.27	1.08	0.51	0.68
8	A	1023	1023	8.50	11.66	0.74	0.85
9	A	1020	1020	13.87	9.51	0.64	0.78
10	A	823	823	3.49	34.43	0.74	0.85
11	A	680	680	1.64	26.88	0.36	0.53
12	A	444	444	0.96	41.25	0.28	0.43
13	A	280	280	31.73	46.51	0.75	0.86
14	A	221	221	0.94	7.86	0.69	0.82
15	A	157	157	1.06	0.27	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.683	0.768	-0.002
S2	-0.569	-0.743	0.011
S3	1.455	0.237	-0.088
H4	1.652	0.380	1.270
H5	-1.478	1.374	-0.884
H6	-2.704	0.382	-0.046
H7	-1.544	1.354	0.906

	C1	S2	S3	H4	H5	H6	H7
C1		1.8771	3.1830	3.5896	1.0893	1.0926	1.0898
S2	1.8771		2.2505	2.7885	2.4714	2.4141	2.4797
S3	3.1830	2.2505		1.3795	3.2439	4.1612	3.3508
H4	3.5896	2.7885	1.3795		3.9266	4.5498	3.3605
H5	1.0893	2.4714	3.2439	3.9266		1.7860	1.7917
H6	1.0926	2.4141	4.1612	4.5498	1.7860		1.7875
H7	1.0898	2.4797	3.3508	3.3605	1.7917	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	100.520	S2	C1	H5	109.984
S2	C1	H6	105.706	S2	C1	H7	110.568
S2	S3	H4	97.475	H5	C1	H6	109.880
H5	C1	H7	110.609	H6	C1	H7	109.982

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

using model chemistry: wB97X-D/LANL2DZ

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	-0.794
2	S	0.037
3	S	-0.139
4	H	0.108
5	H	0.271
6	H	0.260
7	H	0.257

	x	y	z	Total
	-1.464	1.684	1.345	2.605
CHELPG
AIM
ESP

	x	y	z
x	9.614	0.934	0.241
y	0.934	4.981	0.115
z	0.241	0.115	4.091

<r²>	80.837
(<r²>)^1/2	8.991

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

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