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	hartrees
Energy at 0K	-438.466971
Energy at 298.15K	-438.470823
HF Energy	-438.466971
Nuclear repulsion energy	55.683495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3092	4.79
2	A'	2985	2985	24.44
3	A'	2614	2614	7.56
4	A'	1407	1407	7.91
5	A'	1282	1282	7.69
6	A'	1048	1048	12.55
7	A'	772	772	0.30
8	A'	691	691	2.16
9	A"	3084	3084	8.00
10	A"	1397	1397	4.73
11	A"	927	927	6.46
12	A"	263	263	16.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.162	0.000
S2	-0.048	-0.671	0.000
H3	1.309	-0.830	0.000
H4	-1.113	1.463	0.000
H5	0.433	1.570	0.909
H6	0.433	1.570	-0.909

	C1	S2	H3	H4	H5	H6
C1		1.8329	2.4100	1.1069	1.1066	1.1066
S2	1.8329		1.3662	2.3856	2.4659	2.4659
H3	2.4100	1.3662		3.3355	2.7114	2.7114
H4	1.1069	2.3856	3.3355		1.7970	1.7970
H5	1.1066	2.4659	2.7114	1.7970		1.8175
H6	1.1066	2.4659	2.7114	1.7970	1.8175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.676	S2	C1	H4	105.825
S2	C1	H5	111.648	S2	C1	H6	111.648
H4	C1	H5	108.557	H4	C1	H6	108.557
H5	C1	H6	110.412

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBEPBE/cc-pCVDZ

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	-0.183
2	S	-0.134
3	H	0.088
4	H	0.080
5	H	0.075
6	H	0.075

	x	y	z	Total
	0.789	1.289	0.000	1.512
CHELPG
AIM
ESP

	x	y	z
x	4.130	-0.271	0.000
y	-0.271	5.192	0.000
z	0.000	0.000	2.993

<r²>	40.866
(<r²>)^1/2	6.393

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBEPBE/cc-pCVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)