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	hartrees
Energy at 0K	-835.308774
Energy at 298.15K
HF Energy	-835.308774
Nuclear repulsion energy	149.409477

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	3279	2985	10.93	56.43	0.75	0.86
2	A	3261	2967	9.64	82.39	0.75	0.86
3	A	3180	2894	26.44	158.49	0.02	0.04
4	A	2822	2568	3.87	150.38	0.27	0.42
5	A	1599	1456	7.48	6.39	0.73	0.85
6	A	1580	1438	7.76	7.80	0.75	0.86
7	A	1476	1344	7.48	0.19	0.19	0.32
8	A	1066	970	6.67	2.25	0.24	0.39
9	A	1058	963	1.26	1.41	0.74	0.85
10	A	971	884	4.65	8.64	0.65	0.79
11	A	758	690	1.38	18.73	0.31	0.48
12	A	555	505	0.76	22.08	0.21	0.34
13	A	331	301	16.69	5.64	0.75	0.86
14	A	261	237	0.14	4.42	0.59	0.74
15	A	187	170	0.39	0.03	0.66	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	0.680	-0.005
S2	-0.474	-0.701	0.015
S3	1.350	0.243	-0.087
H4	1.559	0.444	1.213
H5	-1.512	1.280	-0.891
H6	-2.633	0.234	-0.018
H7	-1.541	1.288	0.879

	C1	S2	S3	H4	H5	H6	H7
C1		1.8116	3.0294	3.4378	1.0787	1.0824	1.0792
S2	1.8116		2.0558	2.6228	2.4128	2.3532	2.4169
S3	3.0294	2.0558		1.3320	3.1480	3.9836	3.2218
H4	3.4378	2.6228	1.3320		3.8152	4.3743	3.2297
H5	1.0787	2.4128	3.1480	3.8152		1.7648	1.7710
H6	1.0824	2.3532	3.9836	4.3743	1.7648		1.7638
H7	1.0792	2.4169	3.2218	3.2297	1.7710	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.949	S2	C1	H5	110.613
S2	C1	H6	106.052	S2	C1	H7	110.899
S2	S3	H4	99.229	H5	C1	H6	109.499
H5	C1	H7	110.309	H6	C1	H7	109.369

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

using model chemistry: HF/cc-pVTZ

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	-0.232
2	S	-0.069
3	S	-0.140
4	H	0.110
5	H	0.117
6	H	0.105
7	H	0.107

	x	y	z	Total
	-1.115	1.319	0.867	1.932
CHELPG
AIM
ESP

	x	y	z
x	9.467	0.285	0.151
y	0.285	6.429	0.084
z	0.151	0.084	5.566

<r²>	102.078
(<r²>)^1/2	10.103

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

using model chemistry: HF/cc-pVTZ

States and conformations

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