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	hartrees
Energy at 0K	-437.488623
Energy at 298.15K	-437.492458
HF Energy	-437.488623
Nuclear repulsion energy	56.600597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3078	2.52
2	A'	2984	2984	17.08
3	A'	2628	2628	1.10
4	A'	1408	1408	10.25
5	A'	1285	1285	1.22
6	A'	1053	1053	12.15
7	A'	783	783	0.45
8	A'	719	719	1.21
9	A"	3076	3076	2.50
10	A"	1396	1396	6.90
11	A"	931	931	6.82
12	A"	241	241	15.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.137	0.000
S2	-0.048	-0.658	0.000
H3	1.295	-0.823	0.000
H4	-1.102	1.441	0.000
H5	0.427	1.546	0.900
H6	0.427	1.546	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.7953	2.3754	1.0974	1.0964	1.0964
S2	1.7953		1.3526	2.3494	2.4281	2.4281
H3	2.3754	1.3526		3.2971	2.6789	2.6789
H4	1.0974	2.3494	3.2971		1.7769	1.7769
H5	1.0964	2.4281	2.6789	1.7769		1.7995
H6	1.0964	2.4281	2.6789	1.7769	1.7995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.976	S2	C1	H4	106.095
S2	C1	H5	111.931	S2	C1	H6	111.931
H4	C1	H5	108.183	H4	C1	H6	108.183
H5	C1	H6	110.293

All results from a given calculation for CH₃SH (Methanethiol)

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	-0.332
2	S	-0.190
3	H	0.123
4	H	0.131
5	H	0.134
6	H	0.134

	x	y	z	Total
	0.740	1.373	0.000	1.560
CHELPG
AIM
ESP

	x	y	z
x	4.609	-0.215	0.000
y	-0.215	5.819	0.000
z	0.000	0.000	3.872

<r²>	40.078
(<r²>)^1/2	6.331

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: LSDA/cc-pCVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)