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	hartrees
Energy at 0K	-438.633799
Energy at 298.15K	-438.637690
HF Energy	-438.633799
Nuclear repulsion energy	56.119871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3041	6.74
2	A'	3082	2948	25.17
3	A'	2711	2594	22.01
4	A'	1512	1446	10.11
5	A'	1394	1334	6.78
6	A'	1118	1069	23.08
7	A'	812	777	0.94
8	A'	723	692	2.43
9	A"	3174	3037	9.59
10	A"	1502	1437	6.83
11	A"	994	951	7.85
12	A"	264	253	20.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.156	0.000
S2	-0.048	-0.668	0.000
H3	1.290	-0.830	0.000
H4	-1.097	1.463	0.000
H5	0.431	1.558	0.896
H6	0.431	1.558	-0.896

	C1	S2	H3	H4	H5	H6
C1		1.8232	2.3947	1.0928	1.0926	1.0926
S2	1.8232		1.3480	2.3744	2.4466	2.4466
H3	2.3947	1.3480		3.3099	2.6917	2.6917
H4	1.0928	2.3744	3.3099		1.7737	1.7737
H5	1.0926	2.4466	2.6917	1.7737		1.7915
H6	1.0926	2.4466	2.6917	1.7737	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.936	S2	C1	H4	106.311
S2	C1	H5	111.616	S2	C1	H6	111.616
H4	C1	H5	108.503	H4	C1	H6	108.503
H5	C1	H6	110.126

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	-0.656
2	S	-0.082
3	H	0.108
4	H	0.213
5	H	0.208
6	H	0.208

	x	y	z	Total
	0.930	1.507	0.000	1.771
CHELPG
AIM
ESP	0.956	1.559	0.000	1.829

	x	y	z
x	3.837	-0.233	0.000
y	-0.233	4.752	0.000
z	0.000	0.000	3.097

<r²>	40.512
(<r²>)^1/2	6.365

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)