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	hartrees
Energy at 0K	-836.803599
Energy at 298.15K
HF Energy	-836.803599
Nuclear repulsion energy	139.581788

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	3157	3157	10.63	56.39	0.75	0.86
2	A	3135	3135	7.30	96.91	0.74	0.85
3	A	3023	3023	15.65	162.65	0.04	0.07
4	A	2405	2405	57.97	182.59	0.33	0.50
5	A	1493	1493	13.83	17.37	0.68	0.81
6	A	1473	1473	12.62	24.71	0.75	0.86
7	A	1358	1358	4.05	5.22	0.36	0.53
8	A	980	980	6.24	10.46	0.74	0.85
9	A	978	978	10.52	7.88	0.66	0.79
10	A	776	776	2.67	35.69	0.67	0.80
11	A	612	612	1.38	15.88	0.33	0.50
12	A	405	405	0.81	22.86	0.29	0.45
13	A	244	244	27.09	20.86	0.75	0.86
14	A	205	205	0.60	8.09	0.61	0.76
15	A	146	146	0.98	0.17	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-1.699	0.780	-0.002
S2	-0.571	-0.753	0.011
S3	1.465	0.242	-0.089
H4	1.661	0.376	1.281
H5	-1.490	1.380	-0.892
H6	-2.722	0.384	-0.041
H7	-1.552	1.363	0.912

	C1	S2	S3	H4	H5	H6	H7
C1		1.9042	3.2110	3.6195	1.0936	1.0976	1.0942
S2	1.9042		2.2682	2.8056	2.4921	2.4335	2.5006
S3	3.2110	2.2682		1.3904	3.2666	4.1896	3.3701
H4	3.6195	2.8056	1.3904		3.9567	4.5778	3.3805
H5	1.0936	2.4921	3.2666	3.9567		1.7990	1.8054
H6	1.0976	2.4335	4.1896	4.5778	1.7990		1.7994
H7	1.0942	2.5006	3.3701	3.3805	1.8054	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	100.268	S2	C1	H5	109.483
S2	C1	H6	105.140	S2	C1	H7	110.069
S2	S3	H4	97.228	H5	C1	H6	110.377
H5	C1	H7	111.228	H6	C1	H7	110.368

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

using model chemistry: B97D3/6-31G

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	-0.625
2	S	0.060
3	S	-0.099
4	H	0.074
5	H	0.205
6	H	0.194
7	H	0.191

	x	y	z	Total
	-1.314	1.529	1.217	2.355
CHELPG
AIM
ESP

	x	y	z
x	9.860	0.751	0.227
y	0.751	5.625	0.093
z	0.227	0.093	4.801

<r²>	113.599
(<r²>)^1/2	10.658

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

using model chemistry: B97D3/6-31G

States and conformations

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