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	hartrees
Energy at 0K	-836.775212
Energy at 298.15K
HF Energy	-836.775212
Nuclear repulsion energy	148.211149

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	3180	3043	5.77	61.25	0.75	0.86
2	A	3164	3027	5.42	91.81	0.74	0.85
3	A	3071	2938	15.92	139.74	0.02	0.04
4	A	2642	2528	26.20	171.80	0.32	0.48
5	A	1502	1437	11.40	15.01	0.73	0.85
6	A	1483	1419	10.49	21.39	0.75	0.86
7	A	1382	1322	2.33	6.83	0.41	0.58
8	A	998	955	11.29	6.29	0.57	0.73
9	A	993	950	6.79	6.38	0.72	0.84
10	A	902	863	10.56	34.38	0.64	0.78
11	A	708	677	1.83	10.87	0.33	0.49
12	A	510	488	0.75	15.26	0.28	0.43
13	A	331	317	21.65	9.24	0.75	0.86
14	A	238	228	0.27	5.30	0.58	0.74
15	A	172	165	0.75	0.03	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.657	0.684	-0.005
S2	-0.479	-0.705	0.016
S3	1.360	0.244	-0.089
H4	1.582	0.453	1.231
H5	-1.510	1.308	-0.890
H6	-2.653	0.230	-0.047
H7	-1.578	1.289	0.901

	C1	S2	S3	H4	H5	H6	H7
C1		1.8215	3.0497	3.4748	1.0924	1.0954	1.0929
S2	1.8215		2.0713	2.6580	2.4363	2.3679	2.4431
S3	3.0497	2.0713		1.3542	3.1639	4.0130	3.2712
H4	3.4748	2.6580	1.3542		3.8459	4.4295	3.2853
H5	1.0924	2.4363	3.1639	3.8459		1.7829	1.7925
H6	1.0954	2.3679	4.0130	4.4295	1.7829		1.7823
H7	1.0929	2.4431	3.2712	3.2853	1.7925	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.963	S2	C1	H5	110.970
S2	C1	H6	105.837	S2	C1	H7	111.458
S2	S3	H4	99.656	H5	C1	H6	109.159
H5	C1	H7	110.218	H6	C1	H7	109.070

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

using model chemistry: B3PW91/6-31G*

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	-0.659
2	S	0.033
3	S	-0.143
4	H	0.125
5	H	0.221
6	H	0.213
7	H	0.210

	x	y	z	Total
	-1.129	1.405	1.025	2.073
CHELPG
AIM
ESP

	x	y	z
x	8.760	0.491	0.211
y	0.491	5.524	0.119
z	0.211	0.119	4.905

<r²>	103.176
(<r²>)^1/2	10.158

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

using model chemistry: B3PW91/6-31G*

States and conformations

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