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	hartrees
Energy at 0K	-835.240287
Energy at 298.15K
HF Energy	-835.240287
Nuclear repulsion energy	149.569902

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	3298	2986	8.26	54.99	0.75	0.86
2	A	3278	2968	7.43	79.91	0.75	0.86
3	A	3190	2888	23.45	118.72	0.03	0.05
4	A	2838	2570	3.78	130.51	0.32	0.48
5	A	1600	1449	7.15	9.70	0.73	0.84
6	A	1581	1431	6.60	13.95	0.75	0.86
7	A	1478	1339	9.26	0.46	0.67	0.81
8	A	1065	965	8.33	3.35	0.38	0.55
9	A	1057	957	1.53	2.78	0.75	0.85
10	A	977	885	7.08	12.11	0.66	0.79
11	A	761	689	1.59	17.02	0.33	0.50
12	A	560	507	0.72	23.18	0.21	0.34
13	A	336	304	17.38	3.31	0.75	0.85
14	A	261	236	0.15	4.21	0.56	0.72
15	A	187	170	0.40	0.03	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	0.677	-0.006
S2	-0.472	-0.700	0.015
S3	1.348	0.243	-0.087
H4	1.558	0.450	1.210
H5	-1.511	1.281	-0.892
H6	-2.634	0.228	-0.022
H7	-1.546	1.286	0.882

	C1	S2	S3	H4	H5	H6	H7
C1		1.8107	3.0272	3.4356	1.0808	1.0843	1.0812
S2	1.8107		2.0514	2.6207	2.4137	2.3531	2.4184
S3	3.0272	2.0514		1.3299	3.1460	3.9820	3.2247
H4	3.4356	2.6207	1.3299		3.8115	4.3749	3.2313
H5	1.0808	2.4137	3.1460	3.8115		1.7680	1.7741
H6	1.0843	2.3531	3.9820	4.3749	1.7680		1.7668
H7	1.0812	2.4184	3.2247	3.2313	1.7741	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	103.049	S2	C1	H5	110.636
S2	C1	H6	106.003	S2	C1	H7	110.969
S2	S3	H4	99.402	H5	C1	H6	109.494
H5	C1	H7	110.289	H6	C1	H7	109.348

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

using model chemistry: HF/6-31G(2df,p)

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	-0.449
2	S	-0.038
3	S	-0.201
4	H	0.173
5	H	0.176
6	H	0.171
7	H	0.167

	x	y	z	Total
	-1.141	1.350	0.893	1.980
CHELPG
AIM
ESP

	x	y	z
x	8.973	0.361	0.163
y	0.361	6.068	0.081
z	0.163	0.081	5.377

<r²>	101.895
(<r²>)^1/2	10.094

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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