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	hartrees
Energy at 0K	-438.168950
Energy at 298.15K	-438.172804
HF Energy	-437.756420
Nuclear repulsion energy	56.182384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3153	3073
2	A'	3062	2985
3	A'	2708	2640
4	A'	1496	1458
5	A'	1361	1326
6	A'	1097	1069
7	A'	798	778
8	A'	718	700
9	A"	3154	3075
10	A"	1484	1446
11	A"	975	951
12	A"	235	230

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.158	0.000
S2	-0.048	-0.668	0.000
H3	1.284	-0.822	0.000
H4	-1.094	1.460	0.000
H5	0.432	1.551	0.894
H6	0.432	1.551	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8257	2.3862	1.0890	1.0879	1.0879
S2	1.8257		1.3410	2.3714	2.4402	2.4402
H3	2.3862	1.3410		3.2962	2.6756	2.6756
H4	1.0890	2.3714	3.2962		1.7705	1.7705
H5	1.0879	2.4402	2.6756	1.7705		1.7870
H6	1.0879	2.4402	2.6756	1.7705	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.596	S2	C1	H4	106.127
S2	C1	H5	111.220	S2	C1	H6	111.220
H4	C1	H5	108.845	H4	C1	H6	108.845
H5	C1	H6	110.438

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCSD(T)/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)