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	hartrees
Energy at 0K	-435.705775
Energy at 298.15K	-435.709561
HF Energy	-435.525047
Nuclear repulsion energy	54.114722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3071	5.10
2	A'	3075	2980	16.26
3	A'	2372	2299	41.05
4	A'	1556	1508	8.29
5	A'	1406	1363	7.92
6	A'	1095	1061	20.25
7	A'	781	757	3.29
8	A'	624	604	3.85
9	A"	3168	3070	9.14
10	A"	1550	1503	7.89
11	A"	983	953	5.37
12	A"	224	217	21.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.225	0.000
S2	-0.050	-0.700	0.000
H3	1.324	-0.851	0.000
H4	-1.105	1.514	0.000
H5	0.443	1.593	0.903
H6	0.443	1.593	-0.903

	C1	S2	H3	H4	H5	H6
C1		1.9253	2.4898	1.0933	1.0928	1.0928
S2	1.9253		1.3822	2.4523	2.5137	2.5137
H3	2.4898	1.3822		3.3898	2.7507	2.7507
H4	1.0933	2.4523	3.3898		1.7938	1.7938
H5	1.0928	2.5137	2.7507	1.7938		1.8060
H6	1.0928	2.5137	2.7507	1.7938	1.8060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.274	S2	C1	H4	105.311
S2	C1	H5	109.685	S2	C1	H6	109.685
H4	C1	H5	110.271	H4	C1	H6	110.271
H5	C1	H6	111.437

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)