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	hartrees
Energy at 0K	-438.159255
Energy at 298.15K	-438.163127
HF Energy	-437.757652
Nuclear repulsion energy	56.324199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3039	5.63
2	A'	3084	2952	20.65
3	A'	2736	2619	2.25
4	A'	1518	1453	6.67
5	A'	1387	1327	5.49
6	A'	1116	1068	9.88
7	A'	813	778	0.43
8	A'	735	703	1.44
9	A"	3179	3042	5.12
10	A"	1505	1440	4.18
11	A"	995	952	3.45
12	A"	233	223	10.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.666	0.000
H3	1.281	-0.827	0.000
H4	-1.092	1.459	0.000
H5	0.433	1.544	0.893
H6	0.433	1.544	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8200	2.3857	1.0877	1.0863	1.0863
S2	1.8200		1.3389	2.3673	2.4315	2.4315
H3	2.3857	1.3389		3.2950	2.6717	2.6717
H4	1.0877	2.3673	3.2950		1.7693	1.7693
H5	1.0863	2.4315	2.6717	1.7693		1.7851
H6	1.0863	2.4315	2.6717	1.7693	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.913	S2	C1	H4	106.262
S2	C1	H5	111.036	S2	C1	H6	111.036
H4	C1	H5	108.944	H4	C1	H6	108.944
H5	C1	H6	110.489

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCD/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)