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	hartrees
Energy at 0K	-836.883177
Energy at 298.15K
HF Energy	-836.883177
Nuclear repulsion energy	149.938302

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	3170	3170	2.50	49.41	0.75	0.86
2	A	3154	3154	2.71	71.47	0.74	0.85
3	A	3067	3067	12.39	167.90	0.03	0.06
4	A	2680	2680	1.61	142.63	0.24	0.39
5	A	1486	1486	8.28	4.12	0.69	0.82
6	A	1467	1467	9.42	5.40	0.75	0.86
7	A	1351	1351	2.24	0.90	0.13	0.23
8	A	982	982	5.90	1.63	0.09	0.17
9	A	977	977	2.85	0.56	0.22	0.36
10	A	911	911	5.06	8.42	0.47	0.64
11	A	724	724	1.47	13.79	0.24	0.38
12	A	532	532	0.50	13.64	0.13	0.23
13	A	252	252	3.27	2.86	0.46	0.63
14	A	219	219	8.89	2.78	0.65	0.79
15	A	175	175	0.92	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.630	0.684	-0.007
S2	-0.471	-0.704	0.016
S3	1.339	0.242	-0.087
H4	1.529	0.459	1.223
H5	-1.478	1.290	-0.896
H6	-2.627	0.245	-0.030
H7	-1.521	1.289	0.889

	C1	S2	S3	H4	H5	H6	H7
C1		1.8079	3.0026	3.3975	1.0864	1.0895	1.0867
S2	1.8079		2.0451	2.6101	2.4120	2.3559	2.4159
S3	3.0026	2.0451		1.3419	3.1118	3.9663	3.1983
H4	3.3975	2.6101	1.3419		3.7708	4.3463	3.1788
H5	1.0864	2.4120	3.1118	3.7708		1.7779	1.7851
H6	1.0895	2.3559	3.9663	4.3463	1.7779		1.7769
H7	1.0867	2.4159	3.1983	3.1788	1.7851	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.214	S2	C1	H5	110.395
S2	C1	H6	106.136	S2	C1	H7	110.675
S2	S3	H4	98.691	H5	C1	H6	109.591
H5	C1	H7	110.469	H6	C1	H7	109.477

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

using model chemistry: M06-2X/6-311+G(3df,2p)

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	-0.561
2	S	-0.041
3	S	-0.218
4	H	0.177
5	H	0.223
6	H	0.207
7	H	0.214

	x	y	z	Total
	-1.053	1.194	0.761	1.765
CHELPG
AIM
ESP

	x	y	z
x	10.494	0.177	0.140
y	0.177	7.672	0.037
z	0.140	0.037	6.706

<r²>	101.119
(<r²>)^1/2	10.056

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

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

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