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	hartrees
Energy at 0K	-835.321125
Energy at 298.15K
HF Energy	-835.321125
Nuclear repulsion energy	149.750197

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	8.97	53.48	0.75	0.86
2	A	3259	2961	8.71	73.34	0.75	0.86
3	A	3179	2888	24.81	170.71	0.02	0.05
4	A	2824	2566	2.34	141.27	0.23	0.37
5	A	1600	1453	7.96	3.68	0.71	0.83
6	A	1580	1435	8.43	5.04	0.75	0.86
7	A	1478	1342	6.04	1.62	0.10	0.18
8	A	1066	968	6.54	1.72	0.09	0.16
9	A	1058	962	0.89	0.10	0.59	0.74
10	A	975	886	5.70	5.16	0.44	0.62
11	A	760	690	1.20	18.51	0.28	0.44
12	A	556	505	0.64	21.72	0.15	0.26
13	A	332	302	15.43	0.71	0.75	0.85
14	A	262	238	0.12	4.41	0.51	0.67
15	A	188	171	0.31	0.02	0.72	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	0.675	-0.006
S2	-0.471	-0.698	0.015
S3	1.347	0.242	-0.087
H4	1.558	0.449	1.210
H5	-1.512	1.278	-0.890
H6	-2.631	0.226	-0.022
H7	-1.546	1.283	0.880

	C1	S2	S3	H4	H5	H6	H7
C1		1.8079	3.0254	3.4352	1.0783	1.0819	1.0787
S2	1.8079		2.0489	2.6194	2.4099	2.3496	2.4140
S3	3.0254	2.0489		1.3298	3.1447	3.9779	3.2223
H4	3.4352	2.6194	1.3298		3.8110	4.3722	3.2313
H5	1.0783	2.4099	3.1447	3.8110		1.7636	1.7700
H6	1.0819	2.3496	3.9779	4.3722	1.7636		1.7626
H7	1.0787	2.4140	3.2223	3.2313	1.7700	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.156	S2	C1	H5	110.669
S2	C1	H6	106.051	S2	C1	H7	110.958
S2	S3	H4	99.446	H5	C1	H6	109.452
H5	C1	H7	110.278	H6	C1	H7	109.332

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

using model chemistry: HF/aug-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	-0.828
2	S	0.065
3	S	-0.206
4	H	0.119
5	H	0.273
6	H	0.312
7	H	0.266

	x	y	z	Total
	-1.131	1.300	0.831	1.913
CHELPG
AIM
ESP

	x	y	z
x	10.243	0.219	0.126
y	0.219	7.586	0.037
z	0.126	0.037	6.652

<r²>	101.841
(<r²>)^1/2	10.092

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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