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	hartrees
Energy at 0K	-438.161109
Energy at 298.15K	-438.164978
HF Energy	-437.757627
Nuclear repulsion energy	56.297020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3027	6.13
2	A'	3078	2942	21.69
3	A'	2727	2606	2.83
4	A'	1517	1450	6.52
5	A'	1384	1323	5.98
6	A'	1114	1065	9.79
7	A'	811	775	0.42
8	A'	731	699	1.49
9	A"	3169	3029	5.70
10	A"	1503	1436	4.03
11	A"	993	949	3.35
12	A"	233	223	10.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.153	0.000
S2	-0.048	-0.665	0.000
H3	1.283	-0.821	0.000
H4	-1.093	1.456	0.000
H5	0.433	1.545	0.893
H6	0.433	1.545	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8188	2.3812	1.0879	1.0871	1.0871
S2	1.8188		1.3399	2.3644	2.4320	2.4320
H3	2.3812	1.3399		3.2907	2.6680	2.6680
H4	1.0879	2.3644	3.2907		1.7704	1.7704
H5	1.0871	2.4320	2.6680	1.7704		1.7854
H6	1.0871	2.4320	2.6680	1.7704	1.7854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.675	S2	C1	H4	106.123
S2	C1	H5	111.120	S2	C1	H6	111.120
H4	C1	H5	108.970	H4	C1	H6	108.970
H5	C1	H6	110.405

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCSD/aug-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/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)