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	hartrees
Energy at 0K	-835.313126
Energy at 298.15K
HF Energy	-835.313126
Nuclear repulsion energy	149.835745

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	2992	10.94	56.89	0.75	0.86
2	A	3258	2975	9.83	82.42	0.75	0.86
3	A	3178	2902	26.28	158.96	0.02	0.04
4	A	2824	2579	3.84	149.80	0.27	0.42
5	A	1599	1460	7.53	6.40	0.74	0.85
6	A	1580	1443	7.82	7.75	0.75	0.86
7	A	1477	1349	6.80	0.16	0.21	0.34
8	A	1066	973	6.64	2.25	0.24	0.38
9	A	1058	966	1.23	1.37	0.73	0.85
10	A	977	892	5.19	8.84	0.64	0.78
11	A	760	694	1.22	18.06	0.31	0.47
12	A	558	509	0.71	20.04	0.20	0.33
13	A	338	309	16.37	5.00	0.75	0.86
14	A	262	239	0.12	4.36	0.58	0.74
15	A	188	171	0.39	0.03	0.65	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	-1.646	0.674	-0.006
S2	-0.470	-0.698	0.015
S3	1.345	0.243	-0.087
H4	1.556	0.450	1.210
H5	-1.514	1.277	-0.891
H6	-2.631	0.225	-0.020
H7	-1.545	1.284	0.879

	C1	S2	S3	H4	H5	H6	H7
C1		1.8076	3.0233	3.4325	1.0789	1.0826	1.0794
S2	1.8076		2.0467	2.6168	2.4104	2.3502	2.4145
S3	3.0233	2.0467		1.3297	3.1446	3.9766	3.2201
H4	3.4325	2.6168	1.3297		3.8106	4.3696	3.2282
H5	1.0789	2.4104	3.1446	3.8106		1.7644	1.7707
H6	1.0826	2.3502	3.9766	4.3696	1.7644		1.7633
H7	1.0794	2.4145	3.2201	3.2282	1.7707	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.154	S2	C1	H5	110.697
S2	C1	H6	106.080	S2	C1	H7	110.982
S2	S3	H4	99.415	H5	C1	H6	109.432
H5	C1	H7	110.252	H6	C1	H7	109.297

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

using model chemistry: HF/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	-0.237
2	S	-0.063
3	S	-0.128
4	H	0.099
5	H	0.117
6	H	0.106
7	H	0.106

	x	y	z	Total
	-1.105	1.308	0.856	1.914
CHELPG
AIM
ESP

	x	y	z
x	9.443	0.274	0.152
y	0.274	6.441	0.084
z	0.152	0.084	5.600

<r²>	101.654
(<r²>)^1/2	10.082

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

using model chemistry: HF/cc-pCVTZ

States and conformations

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