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	hartrees
Energy at 0K	-836.860507
Energy at 298.15K
HF Energy	-836.860507
Nuclear repulsion energy	145.013996

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	3066	3071	8.54	66.72	0.75	0.86
2	A	3048	3052	7.68	106.06	0.74	0.85
3	A	2956	2961	19.45	186.52	0.03	0.05
4	A	2480	2484	19.28	198.90	0.27	0.42
5	A	1408	1410	8.44	13.77	0.75	0.85
6	A	1386	1389	6.85	17.29	0.75	0.86
7	A	1271	1273	8.02	4.10	0.36	0.53
8	A	925	927	6.18	4.63	0.55	0.71
9	A	921	923	4.29	4.57	0.68	0.81
10	A	824	826	4.47	33.35	0.60	0.75
11	A	633	634	2.44	12.07	0.25	0.40
12	A	454	455	1.01	10.18	0.29	0.45
13	A	307	308	13.38	14.78	0.75	0.86
14	A	225	225	0.31	6.86	0.59	0.74
15	A	160	160	0.46	0.03	0.73	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.690	0.704	-0.005
S2	-0.496	-0.719	0.015
S3	1.395	0.247	-0.089
H4	1.601	0.442	1.259
H5	-1.546	1.325	-0.909
H6	-2.696	0.237	-0.032
H7	-1.592	1.318	0.910

	C1	S2	S3	H4	H5	H6	H7
C1		1.8573	3.1199	3.5358	1.1059	1.1095	1.1066
S2	1.8573		2.1260	2.7014	2.4757	2.3988	2.4800
S3	3.1199	2.1260		1.3781	3.2373	4.0915	3.3269
H4	3.5358	2.7014	1.3781		3.9222	4.4920	3.3298
H5	1.1059	2.4757	3.2373	3.9222		1.8101	1.8197
H6	1.1095	2.3988	4.0915	4.4920	1.8101		1.8098
H7	1.1066	2.4800	3.3269	3.3298	1.8197	1.8098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.908	S2	C1	H5	110.771
S2	C1	H6	105.101	S2	C1	H7	111.055
S2	S3	H4	98.622	H5	C1	H6	109.589
H5	C1	H7	110.670	H6	C1	H7	109.501

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

using model chemistry: BLYP/cc-pVDZ

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	-0.081
2	S	-0.065
3	S	-0.089
4	H	0.081
5	H	0.056
6	H	0.048
7	H	0.049

	x	y	z	Total
	-0.930	1.123	0.819	1.673
CHELPG
AIM
ESP

	x	y	z
x	9.540	0.321	0.287
y	0.321	5.773	0.140
z	0.287	0.140	5.090

<r²>	106.780
(<r²>)^1/2	10.333

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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