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	hartrees
Energy at 0K	-834.686970
Energy at 298.15K
HF Energy	-834.686970
Nuclear repulsion energy	150.590556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3074	1.73
2	A	3061	3061	2.45
3	A	2966	2966	10.45
4	A	2529	2529	6.68
5	A	1394	1394	11.33
6	A	1371	1371	12.46
7	A	1265	1265	0.61
8	A	930	930	5.55
9	A	923	923	5.25
10	A	849	849	5.61
11	A	711	711	4.48
12	A	524	524	0.59
13	A	340	340	13.75
14	A	235	235	0.24
15	A	159	159	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	-1.627	0.670	-0.006
S2	-0.466	-0.694	0.017
S3	1.332	0.240	-0.089
H4	1.551	0.458	1.237
H5	-1.467	1.303	-0.887
H6	-2.628	0.217	-0.064
H7	-1.557	1.269	0.911

	C1	S2	S3	H4	H5	H6	H7
C1		1.7909	2.9912	3.4187	1.0970	1.1004	1.0974
S2	1.7909		2.0290	2.6237	2.4096	2.3475	2.4170
S3	2.9912	2.0290		1.3622	3.0986	3.9604	3.2258
H4	3.4187	2.6237	1.3622		3.7862	4.3835	3.2283
H5	1.0970	2.4096	3.0986	3.7862		1.7901	1.8007
H6	1.1004	2.3475	3.9604	4.3835	1.7901		1.7902
H7	1.0974	2.4170	3.2258	3.2283	1.8007	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	S3	102.906	S2	C1	H5	110.801
S2	C1	H6	106.095	S2	C1	H7	111.342
S2	S3	H4	99.493	H5	C1	H6	109.107
H5	C1	H7	110.288	H6	C1	H7	109.087

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

using model chemistry: LSDA/cc-pCVTZ

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	-0.320
2	S	-0.056
3	S	-0.153
4	H	0.135
5	H	0.140
6	H	0.124
7	H	0.130

	x	y	z	Total
	-1.036	1.205	0.805	1.782
CHELPG
AIM
ESP

	x	y	z
x	10.204	0.247	0.211
y	0.247	6.824	0.112
z	0.211	0.112	6.000

<r²>	100.370
(<r²>)^1/2	10.018

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

using model chemistry: LSDA/cc-pCVTZ

States and conformations

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