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	hartrees
Energy at 0K	-438.596174
Energy at 298.15K	-438.599999
HF Energy	-438.596174
Nuclear repulsion energy	54.889987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3081	5.75
2	A'	3099	2968	21.75
3	A'	2535	2427	52.57
4	A'	1524	1459	12.78
5	A'	1404	1345	4.31
6	A'	1101	1054	26.54
7	A'	792	759	2.82
8	A'	676	648	3.76
9	A"	3210	3074	10.33
10	A"	1519	1455	12.07
11	A"	1001	959	9.41
12	A"	231	221	26.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.197	0.000
S2	-0.050	-0.686	0.000
H3	1.317	-0.853	0.000
H4	-1.099	1.492	0.000
H5	0.436	1.580	0.898
H6	0.436	1.580	-0.898

	C1	S2	H3	H4	H5	H6
C1		1.8836	2.4643	1.0902	1.0902	1.0902
S2	1.8836		1.3770	2.4180	2.4859	2.4859
H3	2.4643	1.3770		3.3674	2.7394	2.7394
H4	1.0902	2.4180	3.3674		1.7807	1.7807
H5	1.0902	2.4859	2.7394	1.7807		1.7955
H6	1.0902	2.4859	2.7394	1.7807	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.959	S2	C1	H4	105.685
S2	C1	H5	110.569	S2	C1	H6	110.569
H4	C1	H5	109.506	H4	C1	H6	109.506
H5	C1	H6	110.870

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3PW91/6-31G

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	-0.699
2	S	0.010
3	H	0.063
4	H	0.215
5	H	0.206
6	H	0.206

	x	y	z	Total
	1.151	1.729	0.000	2.077
CHELPG
AIM
ESP

	x	y	z
x	3.915	-0.292	0.000
y	-0.292	4.880	0.000
z	0.000	0.000	2.776

<r²>	42.028
(<r²>)^1/2	6.483

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)