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	hartrees
Energy at 0K	-438.089944
Energy at 298.15K	-438.093827
HF Energy	-437.717276
Nuclear repulsion energy	56.265269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3032	4.54
2	A'	3112	2942	17.39
3	A'	2749	2599	3.35
4	A'	1521	1439	6.22
5	A'	1396	1320	7.59
6	A'	1121	1060	13.55
7	A'	814	770	0.68
8	A'	738	698	1.99
9	A"	3208	3033	5.33
10	A"	1509	1427	3.74
11	A"	995	941	4.41
12	A"	244	231	14.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.666	0.000
H3	1.283	-0.822	0.000
H4	-1.095	1.457	0.000
H5	0.433	1.549	0.894
H6	0.433	1.549	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8197	2.3818	1.0899	1.0892	1.0892
S2	1.8197		1.3395	2.3672	2.4367	2.4367
H3	2.3818	1.3395		3.2932	2.6726	2.6726
H4	1.0899	2.3672	3.2932		1.7722	1.7722
H5	1.0892	2.4367	2.6726	1.7722		1.7876
H6	1.0892	2.4367	2.6726	1.7722	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.681	S2	C1	H4	106.170
S2	C1	H5	111.290	S2	C1	H6	111.290
H4	C1	H5	108.833	H4	C1	H6	108.833
H5	C1	H6	110.286

All results from a given calculation for CH₃SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)