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	hartrees
Energy at 0K	-435.883622
Energy at 298.15K	-435.887522
HF Energy	-435.636549
Nuclear repulsion energy	55.848452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3003	7.90
2	A'	3063	2930	20.08
3	A'	2727	2608	14.00
4	A'	1573	1505	8.65
5	A'	1455	1391	3.57
6	A'	1155	1105	19.40
7	A'	841	805	1.76
8	A'	705	675	1.87
9	A"	3143	3006	11.41
10	A"	1563	1495	6.81
11	A"	1033	988	6.45
12	A"	252	241	18.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.165	0.000
S2	-0.048	-0.673	0.000
H3	1.287	-0.824	0.000
H4	-1.098	1.479	0.000
H5	0.439	1.559	0.897
H6	0.439	1.559	-0.897

	C1	S2	H3	H4	H5	H6
C1		1.8375	2.3955	1.0961	1.0948	1.0948
S2	1.8375		1.3436	2.3943	2.4546	2.4546
H3	2.3955	1.3436		3.3157	2.6844	2.6844
H4	1.0961	2.3943	3.3157		1.7818	1.7818
H5	1.0948	2.4546	2.6844	1.7818		1.7949
H6	1.0948	2.4546	2.6844	1.7818	1.7949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.475	S2	C1	H4	106.664
S2	C1	H5	111.130	S2	C1	H6	111.130
H4	C1	H5	108.844	H4	C1	H6	108.844
H5	C1	H6	110.118

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCD/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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All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: CCD/3-21G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)