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	hartrees
Energy at 0K	-438.693819
Energy at 298.15K	-438.697588
HF Energy	-438.693819
Nuclear repulsion energy	56.469889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3168	3.47
2	A'	3075	3075	19.49
3	A'	2746	2746	2.13
4	A'	1492	1492	7.08
5	A'	1360	1360	6.03
6	A'	1104	1104	11.81
7	A'	808	808	0.45
8	A'	737	737	1.55
9	A"	3163	3163	3.98
10	A"	1482	1482	4.48
11	A"	972	972	4.96
12	A"	168	168	12.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.150	0.000
S2	-0.048	-0.664	0.000
H3	1.281	-0.821	0.000
H4	-1.092	1.453	0.000
H5	0.430	1.543	0.892
H6	0.430	1.543	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8131	2.3761	1.0872	1.0859	1.0859
S2	1.8131		1.3376	2.3599	2.4278	2.4278
H3	2.3761	1.3376		3.2858	2.6658	2.6658
H4	1.0872	2.3599	3.2858		1.7666	1.7666
H5	1.0859	2.4278	2.6658	1.7666		1.7841
H6	1.0859	2.4278	2.6658	1.7666	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.745	S2	C1	H4	106.196
S2	C1	H5	111.257	S2	C1	H6	111.257
H4	C1	H5	108.759	H4	C1	H6	108.759
H5	C1	H6	110.462

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: M06-2X/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	-0.299
2	S	-0.171
3	H	0.101
4	H	0.120
5	H	0.125
6	H	0.125

	x	y	z	Total
	0.726	1.367	0.000	1.548
CHELPG
AIM
ESP

	x	y	z
x	4.438	-0.202	0.000
y	-0.202	5.767	0.000
z	0.000	0.000	3.788

<r²>	40.287
(<r²>)^1/2	6.347

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: M06-2X/cc-pCVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)