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	hartrees
Energy at 0K	-436.452537
Energy at 298.15K	-436.456368
HF Energy	-436.452537
Nuclear repulsion energy	54.721507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3079	2.91
2	A'	3099	2979	15.51
3	A'	2486	2390	34.10
4	A'	1537	1477	13.39
5	A'	1397	1343	3.20
6	A'	1101	1059	24.87
7	A'	794	763	2.69
8	A'	657	632	5.11
9	A"	3201	3077	6.76
10	A"	1537	1477	12.47
11	A"	987	948	9.45
12	A"	240	231	26.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.205	0.000
S2	-0.050	-0.690	0.000
H3	1.316	-0.841	0.000
H4	-1.102	1.494	0.000
H5	0.439	1.578	0.901
H6	0.439	1.578	-0.901

	C1	S2	H3	H4	H5	H6
C1		1.8952	2.4603	1.0908	1.0904	1.0904
S2	1.8952		1.3741	2.4239	2.4885	2.4885
H3	2.4603	1.3741		3.3611	2.7264	2.7264
H4	1.0908	2.4239	3.3611		1.7863	1.7863
H5	1.0904	2.4885	2.7264	1.7863		1.8023
H6	1.0904	2.4885	2.7264	1.7863	1.8023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.317	S2	C1	H4	105.338
S2	C1	H5	109.973	S2	C1	H6	109.973
H4	C1	H5	109.959	H4	C1	H6	109.959
H5	C1	H6	111.463

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3PW91/3-21G

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	-0.863
2	S	0.003
3	H	0.090
4	H	0.263
5	H	0.253
6	H	0.253

	x	y	z	Total
	1.143	1.678	0.000	2.030
CHELPG
AIM
ESP

	x	y	z
x	3.800	-0.295	0.000
y	-0.295	4.757	0.000
z	0.000	0.000	2.404

<r²>	42.285
(<r²>)^1/2	6.503

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)