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	hartrees
Energy at 0K	-438.544517
Energy at 298.15K	-438.548406
HF Energy	-438.544517
Nuclear repulsion energy	56.511793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3157	5.71
2	A'	3067	3067	22.12
3	A'	2716	2716	2.55
4	A'	1480	1480	8.10
5	A'	1353	1353	3.88
6	A'	1098	1098	11.50
7	A'	803	803	0.35
8	A'	731	731	1.54
9	A"	3157	3157	6.79
10	A"	1468	1468	5.24
11	A"	973	973	5.20
12	A"	254	254	13.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.146	0.000
S2	-0.048	-0.662	0.000
H3	1.284	-0.829	0.000
H4	-1.094	1.449	0.000
H5	0.429	1.545	0.894
H6	0.429	1.545	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8077	2.3823	1.0895	1.0884	1.0884
S2	1.8077		1.3419	2.3562	2.4279	2.4279
H3	2.3823	1.3419		3.2935	2.6771	2.6771
H4	1.0895	2.3562	3.2935		1.7684	1.7684
H5	1.0884	2.4279	2.6771	1.7684		1.7870
H6	1.0884	2.4279	2.6771	1.7684	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.185	S2	C1	H4	106.167
S2	C1	H5	111.497	S2	C1	H6	111.497
H4	C1	H5	108.577	H4	C1	H6	108.577
H5	C1	H6	110.356

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBE1PBE/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	-0.270
2	S	-0.191
3	H	0.110
4	H	0.116
5	H	0.117
6	H	0.117

	x	y	z	Total
	0.737	1.387	0.000	1.571
CHELPG
AIM
ESP

	x	y	z
x	4.454	-0.208	0.000
y	-0.208	5.687	0.000
z	0.000	0.000	3.789

<r²>	40.142
(<r²>)^1/2	6.336

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBE1PBE/cc-pCVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)