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	hartrees
Energy at 0K	-27.601795
Energy at 298.15K
HF Energy	-27.601795
Nuclear repulsion energy	37.226649

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	3330	3039	15.58	56.62	0.75	0.86
2	A	3314	3024	8.12	91.56	0.74	0.85
3	A	3189	2910	34.41	149.12	0.02	0.04
4	A	2687	2452	17.23	232.42	0.32	0.49
5	A	1606	1465	10.59	13.50	0.69	0.82
6	A	1590	1451	12.53	18.89	0.75	0.86
7	A	1496	1365	11.40	0.18	0.74	0.85
8	A	1089	994	11.12	6.68	0.58	0.74
9	A	1087	992	3.17	8.44	0.75	0.86
10	A	889	811	5.85	19.95	0.75	0.85
11	A	715	652	4.77	42.20	0.38	0.55
12	A	487	444	1.36	81.88	0.27	0.43
13	A	254	232	34.85	18.06	0.74	0.85
14	A	229	209	1.20	6.49	0.63	0.77
15	A	163	149	1.30	0.20	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.692	0.750	0.001
S2	-0.545	-0.737	0.009
S3	1.434	0.244	-0.088
H4	1.674	0.355	1.254
H5	-1.497	1.352	-0.873
H6	-2.695	0.345	-0.038
H7	-1.556	1.328	0.903

	C1	S2	S3	H4	H5	H6	H7
C1		1.8769	3.1677	3.6130	1.0792	1.0822	1.0797
S2	1.8769		2.2114	2.7686	2.4592	2.4065	2.4662
S3	3.1677	2.2114		1.3670	3.2306	4.1304	3.3315
H4	3.6130	2.7686	1.3670		3.9464	4.5556	3.3923
H5	1.0792	2.4592	3.2306	3.9464		1.7739	1.7769
H6	1.0822	2.4065	4.1304	4.5556	1.7739		1.7735
H7	1.0797	2.4662	3.3315	3.3923	1.7769	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	101.259	S2	C1	H5	109.619
S2	C1	H6	105.666	S2	C1	H7	110.107
S2	S3	H4	98.617	H5	C1	H6	110.310
H5	C1	H7	110.780	H6	C1	H7	110.235

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

using model chemistry: HF/CEP-121G

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	-0.622
2	S	0.068
3	S	-0.102
4	H	0.070
5	H	0.203
6	H	0.194
7	H	0.188

	x	y	z	Total
	-1.491	1.679	1.355	2.623
CHELPG
AIM
ESP

	x	y	z
x	10.476	0.802	0.278
y	0.802	5.937	0.080
z	0.278	0.080	4.900

<r²>	73.588
(<r²>)^1/2	8.578

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

using model chemistry: HF/CEP-121G

States and conformations

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