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	hartrees
Energy at 0K	-438.180664
Energy at 298.15K	-438.184637
HF Energy	-437.759645
Nuclear repulsion energy	56.251847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3145	3145
2	A'	3056	3056
3	A'	2708	2708
4	A'	1502	1502
5	A'	1366	1366
6	A'	1102	1102
7	A'	802	802
8	A'	719	719
9	A"	3148	3148
10	A"	1488	1488
11	A"	981	981
12	A"	231	231

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.156	0.000
S2	-0.048	-0.667	0.000
H3	1.282	-0.822	0.000
H4	-1.095	1.459	0.000
H5	0.434	1.547	0.895
H6	0.434	1.547	-0.895

	C1	S2	H3	H4	H5	H6
C1		1.8224	2.3837	1.0900	1.0886	1.0886
S2	1.8224		1.3393	2.3692	2.4355	2.4355
H3	2.3837	1.3393		3.2945	2.6708	2.6708
H4	1.0900	2.3692	3.2945		1.7734	1.7734
H5	1.0886	2.4355	2.6708	1.7734		1.7891
H6	1.0886	2.4355	2.6708	1.7734	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.670	S2	C1	H4	106.130
S2	C1	H5	111.056	S2	C1	H6	111.056
H4	C1	H5	108.975	H4	C1	H6	108.975
H5	C1	H6	110.515

All results from a given calculation for CH₃SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)