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	hartrees
Energy at 0K	-438.290249
Energy at 298.15K	-438.294109
HF Energy	-437.764043
Nuclear repulsion energy	56.468252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3167	3058
2	A'	3075	2969
3	A'	2705	2612
4	A'	1503	1451
5	A'	1366	1319
6	A'	1105	1067
7	A'	805	777
8	A'	729	704
9	A"	3169	3060
10	A"	1489	1438
11	A"	981	947
12	A"	234	226

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.151	0.000
S2	-0.048	-0.664	0.000
H3	1.280	-0.822	0.000
H4	-1.090	1.455	0.000
H5	0.432	1.542	0.890
H6	0.432	1.542	-0.890

	C1	S2	H3	H4	H5	H6
C1		1.8143	2.3779	1.0855	1.0843	1.0843
S2	1.8143		1.3374	2.3607	2.4265	2.4265
H3	2.3779	1.3374		3.2863	2.6648	2.6648
H4	1.0855	2.3607	3.2863		1.7651	1.7651
H5	1.0843	2.4265	2.6648	1.7651		1.7805
H6	1.0843	2.4265	2.6648	1.7651	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.795	S2	C1	H4	106.263
S2	C1	H5	111.164	S2	C1	H6	111.164
H4	C1	H5	108.869	H4	C1	H6	108.869
H5	C1	H6	110.378

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCSD(T)=FULL/cc-pVQZ

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)=FULL/cc-pVQZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)