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	hartrees
Energy at 0K	-835.320657
Energy at 298.15K
HF Energy	-835.320657
Nuclear repulsion energy	149.749424

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	3278	2978	9.89	54.76	0.75	0.86
2	A	3260	2961	9.19	77.16	0.75	0.86
3	A	3179	2888	25.15	166.41	0.02	0.04
4	A	2824	2566	2.73	142.62	0.25	0.40
5	A	1600	1454	7.65	4.89	0.72	0.84
6	A	1580	1435	8.16	5.91	0.75	0.86
7	A	1478	1342	6.28	0.58	0.16	0.27
8	A	1066	968	6.71	1.86	0.14	0.24
9	A	1059	962	1.06	0.56	0.71	0.83
10	A	975	886	5.38	6.35	0.57	0.72
11	A	759	690	1.23	18.20	0.30	0.46
12	A	556	505	0.66	21.03	0.18	0.31
13	A	333	303	15.90	2.53	0.75	0.86
14	A	262	238	0.13	4.27	0.56	0.71
15	A	188	171	0.34	0.03	0.68	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-1.646	0.675	-0.006
S2	-0.471	-0.698	0.015
S3	1.346	0.242	-0.087
H4	1.558	0.449	1.210
H5	-1.512	1.278	-0.890
H6	-2.631	0.227	-0.021
H7	-1.545	1.284	0.879

	C1	S2	S3	H4	H5	H6	H7
C1		1.8080	3.0250	3.4345	1.0783	1.0819	1.0787
S2	1.8080		2.0490	2.6190	2.4100	2.3498	2.4140
S3	3.0250	2.0490		1.3299	3.1448	3.9778	3.2214
H4	3.4345	2.6190	1.3299		3.8109	4.3714	3.2300
H5	1.0783	2.4100	3.1448	3.8109		1.7636	1.7699
H6	1.0819	2.3498	3.9778	4.3714	1.7636		1.7626
H7	1.0787	2.4140	3.2214	3.2300	1.7699	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.136	S2	C1	H5	110.672
S2	C1	H6	106.062	S2	C1	H7	110.959
S2	S3	H4	99.425	H5	C1	H6	109.451
H5	C1	H7	110.271	H6	C1	H7	109.326

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

using model chemistry: HF/cc-pVQZ

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	-0.258
2	S	0.005
3	S	-0.093
4	H	0.058
5	H	0.103
6	H	0.095
7	H	0.090

	x	y	z	Total
	-1.126	1.311	0.844	1.923
CHELPG
AIM
ESP

	x	y	z
x	9.863	0.254	0.122
y	0.254	6.977	0.060
z	0.122	0.060	6.056

<r²>	101.802
(<r²>)^1/2	10.090

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

using model chemistry: HF/cc-pVQZ

States and conformations

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