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	hartrees
Energy at 0K	-438.000211
Energy at 298.15K	-438.004116
HF Energy	-437.699752
Nuclear repulsion energy	56.170118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3030	8.77
2	A'	3098	2943	24.38
3	A'	2718	2582	25.54
4	A'	1540	1462	8.01
5	A'	1437	1365	6.63
6	A'	1144	1086	21.42
7	A'	831	789	1.56
8	A'	747	710	1.44
9	A"	3188	3028	11.18
10	A"	1527	1450	5.50
11	A"	1022	971	5.92
12	A"	254	241	17.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.153	0.000
S2	-0.048	-0.667	0.000
H3	1.291	-0.817	0.000
H4	-1.097	1.463	0.000
H5	0.433	1.555	0.895
H6	0.433	1.555	-0.895

	C1	S2	H3	H4	H5	H6
C1		1.8207	2.3830	1.0932	1.0930	1.0930
S2	1.8207		1.3480	2.3744	2.4439	2.4439
H3	2.3830	1.3480		3.3020	2.6769	2.6769
H4	1.0932	2.3744	3.3020		1.7752	1.7752
H5	1.0930	2.4439	2.6769	1.7752		1.7904
H6	1.0930	2.4439	2.6769	1.7752	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.393	S2	C1	H4	106.456
S2	C1	H5	111.558	S2	C1	H6	111.558
H4	C1	H5	108.577	H4	C1	H6	108.577
H5	C1	H6	109.967

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCSD=FULL/6-31G*

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=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)