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	hartrees
Energy at 0K	-835.313293
Energy at 298.15K
HF Energy	-835.313293
Nuclear repulsion energy	149.864166

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	3277	2983	11.07	56.97	0.75	0.86
2	A	3258	2966	9.91	82.56	0.75	0.86
3	A	3178	2893	26.34	159.23	0.02	0.04
4	A	2824	2571	3.86	148.91	0.27	0.43
5	A	1599	1456	7.53	6.44	0.74	0.85
6	A	1580	1438	7.80	7.86	0.75	0.86
7	A	1477	1345	6.79	0.15	0.22	0.36
8	A	1066	970	6.69	2.25	0.24	0.39
9	A	1058	963	1.29	1.39	0.73	0.84
10	A	977	889	5.15	8.78	0.65	0.79
11	A	760	692	1.22	17.96	0.31	0.47
12	A	558	508	0.71	19.81	0.20	0.34
13	A	339	309	16.35	5.44	0.75	0.86
14	A	262	239	0.12	4.32	0.59	0.74
15	A	188	171	0.39	0.03	0.66	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-1.646	0.674	-0.006
S2	-0.469	-0.698	0.015
S3	1.345	0.243	-0.087
H4	1.555	0.450	1.209
H5	-1.513	1.277	-0.891
H6	-2.631	0.225	-0.020
H7	-1.544	1.284	0.879

	C1	S2	S3	H4	H5	H6	H7
C1		1.8074	3.0227	3.4314	1.0789	1.0826	1.0794
S2	1.8074		2.0462	2.6159	2.4103	2.3501	2.4144
S3	3.0227	2.0462		1.3293	3.1441	3.9760	3.2196
H4	3.4314	2.6159	1.3293		3.8096	4.3685	3.2271
H5	1.0789	2.4103	3.1441	3.8096		1.7644	1.7707
H6	1.0826	2.3501	3.9760	4.3685	1.7644		1.7633
H7	1.0794	2.4144	3.2196	3.2271	1.7707	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.152	S2	C1	H5	110.700
S2	C1	H6	106.083	S2	C1	H7	110.985
S2	S3	H4	99.402	H5	C1	H6	109.430
H5	C1	H7	110.248	H6	C1	H7	109.294

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

using model chemistry: HF/cc-pV(T+d)Z

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	-0.228
2	S	-0.071
3	S	-0.125
4	H	0.097
5	H	0.116
6	H	0.105
7	H	0.106

	x	y	z	Total
	-1.105	1.309	0.855	1.914
CHELPG
AIM
ESP

	x	y	z
x	9.423	0.279	0.148
y	0.279	6.412	0.084
z	0.148	0.084	5.555

<r²>	101.621
(<r²>)^1/2	10.081

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

using model chemistry: HF/cc-pV(T+d)Z

States and conformations

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