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	hartrees
Energy at 0K	-836.885037
Energy at 298.15K
HF Energy	-836.885037
Nuclear repulsion energy	148.041736

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	3106	3106	7.58	55.68	0.75	0.86
2	A	3089	3089	7.18	87.63	0.74	0.85
3	A	2993	2993	18.50	146.87	0.03	0.06
4	A	2565	2565	12.12	145.15	0.29	0.44
5	A	1449	1449	7.33	11.20	0.74	0.85
6	A	1427	1427	5.94	15.84	0.75	0.86
7	A	1311	1311	6.94	4.41	0.43	0.60
8	A	954	954	7.12	3.93	0.49	0.66
9	A	949	949	4.31	3.78	0.69	0.81
10	A	864	864	6.81	22.38	0.57	0.73
11	A	661	661	1.88	10.15	0.24	0.39
12	A	483	483	0.68	10.34	0.20	0.33
13	A	327	327	14.39	3.68	0.75	0.86
14	A	235	235	0.29	5.35	0.54	0.70
15	A	163	163	0.41	0.01	0.69	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	-1.662	0.686	-0.006
S2	-0.475	-0.708	0.016
S3	1.359	0.246	-0.088
H4	1.568	0.460	1.234
H5	-1.513	1.302	-0.899
H6	-2.659	0.227	-0.037
H7	-1.566	1.293	0.900

	C1	S2	S3	H4	H5	H6	H7
C1		1.8311	3.0546	3.4678	1.0943	1.0980	1.0949
S2	1.8311		2.0700	2.6502	2.4400	2.3764	2.4448
S3	3.0546	2.0700		1.3561	3.1661	4.0188	3.2610
H4	3.4678	2.6502	1.3561		3.8411	4.4205	3.2607
H5	1.0943	2.4400	3.1661	3.8411		1.7917	1.7992
H6	1.0980	2.3764	4.0188	4.4205	1.7917		1.7912
H7	1.0949	2.4448	3.2610	3.2607	1.7992	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.897	S2	C1	H5	110.488
S2	C1	H6	105.706	S2	C1	H7	110.820
S2	S3	H4	99.216	H5	C1	H6	109.625
H5	C1	H7	110.545	H6	C1	H7	109.539

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

using model chemistry: B97D3/6-31G(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	-0.375
2	S	-0.061
3	S	-0.200
4	H	0.171
5	H	0.160
6	H	0.154
7	H	0.151

	x	y	z	Total
	-1.101	1.262	0.829	1.869
CHELPG
AIM
ESP

	x	y	z
x	9.557	0.359	0.167
y	0.359	6.318	0.084
z	0.167	0.084	5.575

<r²>	102.964
(<r²>)^1/2	10.147

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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