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	hartrees
Energy at 0K	-438.074827
Energy at 298.15K	-438.078673
HF Energy	-437.729985
Nuclear repulsion energy	55.829981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3193	7.44
2	A'	3095	3095	22.76
3	A'	2740	2740	3.98
4	A'	1482	1482	5.94
5	A'	1356	1356	7.46
6	A'	1098	1098	10.00
7	A'	801	801	0.45
8	A'	721	721	1.88
9	A"	3196	3196	6.66
10	A"	1471	1471	3.53
11	A"	975	975	3.82
12	A"	228	228	11.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.164	0.000
S2	-0.048	-0.671	0.000
H3	1.292	-0.831	0.000
H4	-1.103	1.470	0.000
H5	0.436	1.559	0.902
H6	0.436	1.559	-0.902

	C1	S2	H3	H4	H5	H6
C1		1.8359	2.4038	1.0983	1.0969	1.0969
S2	1.8359		1.3500	2.3870	2.4538	2.4538
H3	2.4038	1.3500		3.3213	2.6938	2.6938
H4	1.0983	2.3870	3.3213		1.7860	1.7860
H5	1.0969	2.4538	2.6938	1.7860		1.8040
H6	1.0969	2.4538	2.6938	1.7860	1.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.778	S2	C1	H4	106.142
S2	C1	H5	111.063	S2	C1	H6	111.063
H4	C1	H5	108.898	H4	C1	H6	108.898
H5	C1	H6	110.632

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: MP3=FULL/aug-cc-pVDZ

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: MP3=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)