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	hartrees
Energy at 0K	-836.826182
Energy at 298.15K
HF Energy	-836.826182
Nuclear repulsion energy	145.323534

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	3089	3066	8.84	59.86	0.75	0.86
2	A	3070	3046	7.95	91.96	0.75	0.86
3	A	2982	2959	16.09	155.31	0.03	0.06
4	A	2505	2486	27.17	174.53	0.30	0.46
5	A	1456	1445	9.38	15.36	0.73	0.84
6	A	1434	1423	7.00	22.00	0.75	0.86
7	A	1320	1310	7.27	8.17	0.37	0.54
8	A	952	945	8.77	6.74	0.61	0.76
9	A	948	941	6.04	6.90	0.72	0.83
10	A	842	835	9.56	37.72	0.61	0.76
11	A	637	632	1.81	11.45	0.30	0.46
12	A	453	449	0.90	13.64	0.28	0.44
13	A	313	311	17.70	9.97	0.75	0.86
14	A	224	222	0.34	6.49	0.56	0.72
15	A	163	162	0.58	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.695	0.699	-0.005
S2	-0.493	-0.715	0.016
S3	1.393	0.247	-0.089
H4	1.613	0.454	1.245
H5	-1.550	1.319	-0.899
H6	-2.692	0.231	-0.041
H7	-1.609	1.306	0.905

	C1	S2	S3	H4	H5	H6	H7
C1		1.8563	3.1226	3.5454	1.0976	1.1013	1.0982
S2	1.8563		2.1200	2.7049	2.4687	2.3945	2.4747
S3	3.1226	2.1200		1.3684	3.2356	4.0853	3.3357
H4	3.5454	2.7049	1.3684		3.9180	4.4985	3.3503
H5	1.0976	2.4687	3.2356	3.9180		1.7956	1.8053
H6	1.1013	2.3945	4.0853	4.4985	1.7956		1.7953
H7	1.0982	2.4747	3.3357	3.3503	1.8053	1.7953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.299	S2	C1	H5	110.755
S2	C1	H6	105.244	S2	C1	H7	111.172
S2	S3	H4	99.418	H5	C1	H6	109.496
H5	C1	H7	110.601	H6	C1	H7	109.424

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

using model chemistry: BLYP/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	-0.417
2	S	0.014
3	S	-0.095
4	H	0.076
5	H	0.147
6	H	0.138
7	H	0.137

	x	y	z	Total
	-1.101	1.332	0.945	1.970
CHELPG
AIM
ESP

	x	y	z
x	9.346	0.503	0.215
y	0.503	5.730	0.115
z	0.215	0.115	5.026

<r²>	106.754
(<r²>)^1/2	10.332

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

using model chemistry: BLYP/6-31G**

States and conformations

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