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	hartrees
Energy at 0K	-438.568832
Energy at 298.15K
HF Energy	-438.412031
Nuclear repulsion energy	55.947586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3183	6.42
2	A'	3080	3080	25.64
3	A'	2714	2714	8.00
4	A'	1479	1479	6.93
5	A'	1351	1351	9.20
6	A'	1098	1098	12.53
7	A'	800	800	0.48
8	A'	716	716	2.32
9	A"	3180	3180	9.81
10	A"	1467	1467	4.34
11	A"	972	972	5.23
12	A"	253	253	15.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.159	0.000
S2	-0.048	-0.669	0.000
H3	1.294	-0.828	0.000
H4	-1.103	1.464	0.000
H5	0.434	1.560	0.901
H6	0.434	1.560	-0.901

	C1	S2	H3	H4	H5	H6
C1		1.8285	2.3979	1.0982	1.0977	1.0977
S2	1.8285		1.3515	2.3801	2.4529	2.4529
H3	2.3979	1.3515		3.3166	2.6936	2.6936
H4	1.0982	2.3801	3.3166		1.7844	1.7844
H5	1.0977	2.4529	2.6936	1.7844		1.8013
H6	1.0977	2.4529	2.6936	1.7844	1.8013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.736	S2	C1	H4	106.121
S2	C1	H5	111.450	S2	C1	H6	111.450
H4	C1	H5	108.701	H4	C1	H6	108.701
H5	C1	H6	110.262

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP=FULLultrafine/cc-pCVDZ

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: B2PLYP=FULLultrafine/cc-pCVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)