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	hartrees
Energy at 0K	-438.102800
Energy at 298.15K	-438.106668
HF Energy	-437.717164
Nuclear repulsion energy	56.159159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3192	3192
2	A'	3096	3096
3	A'	2731	2731
4	A'	1510	1510
5	A'	1382	1382
6	A'	1109	1109
7	A'	805	805
8	A'	727	727
9	A"	3194	3194
10	A"	1500	1500
11	A"	985	985
12	A"	243	243

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.158	0.000
S2	-0.048	-0.668	0.000
H3	1.284	-0.825	0.000
H4	-1.096	1.461	0.000
H5	0.433	1.552	0.895
H6	0.433	1.552	-0.895

	C1	S2	H3	H4	H5	H6
C1		1.8255	2.3882	1.0911	1.0901	1.0901
S2	1.8255		1.3408	2.3732	2.4416	2.4416
H3	2.3882	1.3408		3.2999	2.6788	2.6788
H4	1.0911	2.3732	3.2999		1.7739	1.7739
H5	1.0901	2.4416	2.6788	1.7739		1.7902
H6	1.0901	2.4416	2.6788	1.7739	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.727	S2	C1	H4	106.169
S2	C1	H5	111.227	S2	C1	H6	111.227
H4	C1	H5	108.840	H4	C1	H6	108.840
H5	C1	H6	110.395

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCSD(T)/6-31G(2df,p)

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)/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)