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	hartrees
Energy at 0K	-438.760453
Energy at 298.15K	-438.764347
HF Energy	-438.760453
Nuclear repulsion energy	56.241254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3134	8.58
2	A'	3047	3047	25.49
3	A'	2690	2690	4.55
4	A'	1498	1498	6.74
5	A'	1359	1359	7.68
6	A'	1098	1098	10.74
7	A'	791	791	0.34
8	A'	702	702	2.06
9	A"	3131	3131	10.45
10	A"	1486	1486	3.93
11	A"	971	971	4.12
12	A"	269	269	12.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.156	0.000
S2	-0.048	-0.666	0.000
H3	1.284	-0.831	0.000
H4	-1.095	1.455	0.000
H5	0.432	1.549	0.895
H6	0.432	1.549	-0.895

	C1	S2	H3	H4	H5	H6
C1		1.8220	2.3918	1.0894	1.0885	1.0885
S2	1.8220		1.3424	2.3658	2.4367	2.4367
H3	2.3918	1.3424		3.2996	2.6815	2.6815
H4	1.0894	2.3658	3.2996		1.7722	1.7722
H5	1.0885	2.4367	2.6815	1.7722		1.7891
H6	1.0885	2.4367	2.6815	1.7722	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.034	S2	C1	H4	105.942
S2	C1	H5	111.180	S2	C1	H6	111.180
H4	C1	H5	108.923	H4	C1	H6	108.923
H5	C1	H6	110.542

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: TPSSh/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	-0.204
2	S	-0.175
3	H	0.087
4	H	0.096
5	H	0.098
6	H	0.098

	x	y	z	Total
	0.720	1.397	0.000	1.572
CHELPG
AIM
ESP

	x	y	z
x	4.471	-0.208	0.000
y	-0.208	5.767	0.000
z	0.000	0.000	3.796

<r²>	40.425
(<r²>)^1/2	6.358

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: TPSSh/cc-pCVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)