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	hartrees
Energy at 0K	-437.758840
Energy at 298.15K	-437.762801
HF Energy	-437.758840
Nuclear repulsion energy	56.612046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	2985	12.68
2	A'	3188	2911	32.59
3	A'	2850	2603	4.89
4	A'	1607	1467	6.64
5	A'	1484	1355	9.26
6	A'	1196	1092	12.42
7	A'	856	781	0.82
8	A'	764	698	3.30
9	A"	3272	2988	14.25
10	A"	1593	1454	4.26
11	A"	1056	964	3.45
12	A"	258	236	14.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	1.150	0.000
S2	-0.047	-0.662	0.000
H3	1.267	-0.849	0.000
H4	-1.084	1.456	0.000
H5	0.431	1.540	0.885
H6	0.431	1.540	-0.885

	C1	S2	H3	H4	H5	H6
C1		1.8119	2.3924	1.0804	1.0791	1.0791
S2	1.8119		1.3273	2.3573	2.4207	2.4207
H3	2.3924	1.3273		3.2917	2.6811	2.6811
H4	1.0804	2.3573	3.2917		1.7565	1.7565
H5	1.0791	2.4207	2.6811	1.7565		1.7703
H6	1.0791	2.4207	2.6811	1.7565	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	98.114	S2	C1	H4	106.420
S2	C1	H5	111.173	S2	C1	H6	111.173
H4	C1	H5	108.863	H4	C1	H6	108.863
H5	C1	H6	110.226

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HF/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	-0.241
2	S	-0.162
3	H	0.078
4	H	0.106
5	H	0.110
6	H	0.110

	x	y	z	Total
	0.788	1.463	0.000	1.662
CHELPG
AIM
ESP

	x	y	z
x	4.298	-0.221	0.000
y	-0.221	5.524	0.000
z	0.000	0.000	3.660

<r²>	40.265
(<r²>)^1/2	6.345

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HF/cc-pCVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)