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	hartrees
Energy at 0K	-438.163812
Energy at 298.15K	-438.167808
HF Energy	-437.759796
Nuclear repulsion energy	56.391112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3164	6.31
2	A'	3077	3077	21.51
3	A'	2731	2731	2.52
4	A'	1517	1517	6.61
5	A'	1385	1385	5.63
6	A'	1117	1117	10.10
7	A'	813	813	0.37
8	A'	733	733	1.32
9	A"	3168	3168	5.70
10	A"	1502	1502	4.06
11	A"	994	994	3.41
12	A"	237	237	10.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.152	0.000
S2	-0.048	-0.665	0.000
H3	1.279	-0.825	0.000
H4	-1.092	1.457	0.000
H5	0.433	1.543	0.893
H6	0.433	1.543	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8167	2.3814	1.0883	1.0868	1.0868
S2	1.8167		1.3368	2.3651	2.4297	2.4297
H3	2.3814	1.3368		3.2917	2.6690	2.6690
H4	1.0883	2.3651	3.2917		1.7695	1.7695
H5	1.0868	2.4297	2.6690	1.7695		1.7854
H6	1.0868	2.4297	2.6690	1.7695	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.902	S2	C1	H4	106.289
S2	C1	H5	111.099	S2	C1	H6	111.099
H4	C1	H5	108.889	H4	C1	H6	108.889
H5	C1	H6	110.444

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCSD/aug-cc-pV(T+d)Z

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: CCSD/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)