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	hartrees
Energy at 0K	-836.843142
Energy at 298.15K
HF Energy	-836.843142
Nuclear repulsion energy	148.462074

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	3190	3190	5.71	59.16	0.75	0.86
2	A	3177	3177	4.87	87.59	0.74	0.85
3	A	3076	3076	15.91	132.14	0.02	0.03
4	A	2683	2683	14.53	155.67	0.31	0.48
5	A	1497	1497	10.89	14.44	0.74	0.85
6	A	1479	1479	10.37	20.72	0.75	0.86
7	A	1383	1383	1.93	4.77	0.42	0.59
8	A	1001	1001	10.77	5.84	0.55	0.71
9	A	996	996	4.61	5.78	0.73	0.85
10	A	906	906	9.60	28.66	0.66	0.80
11	A	719	719	1.56	12.74	0.35	0.52
12	A	523	523	0.74	18.45	0.27	0.43
13	A	324	324	22.05	8.86	0.75	0.86
14	A	246	246	0.18	5.15	0.60	0.75
15	A	172	172	0.70	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.648	0.688	-0.006
S2	-0.480	-0.707	0.016
S3	1.357	0.243	-0.088
H4	1.564	0.456	1.226
H5	-1.500	1.304	-0.894
H6	-2.646	0.243	-0.038
H7	-1.555	1.296	0.895

	C1	S2	S3	H4	H5	H6	H7
C1		1.8186	3.0386	3.4478	1.0907	1.0932	1.0911
S2	1.8186		2.0707	2.6451	2.4307	2.3655	2.4366
S3	3.0386	2.0707		1.3474	3.1525	4.0034	3.2485
H4	3.4478	2.6451	1.3474		3.8211	4.4008	3.2465
H5	1.0907	2.4307	3.1525	3.8211		1.7808	1.7899
H6	1.0932	2.3655	4.0034	4.4008	1.7808		1.7802
H7	1.0911	2.4366	3.2485	3.2465	1.7899	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.563	S2	C1	H5	110.841
S2	C1	H6	105.955	S2	C1	H7	111.259
S2	S3	H4	99.215	H5	C1	H6	109.258
H5	C1	H7	110.244	H6	C1	H7	109.167

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

using model chemistry: wB97X-D/6-31G**

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	-0.521
2	S	0.025
3	S	-0.105
4	H	0.089
5	H	0.177
6	H	0.170
7	H	0.165

	x	y	z	Total
	-1.125	1.426	1.024	2.085
CHELPG
AIM
ESP

	x	y	z
x	8.657	0.480	0.199
y	0.480	5.538	0.119
z	0.199	0.119	4.927

<r²>	102.765
(<r²>)^1/2	10.137

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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