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	hartrees
Energy at 0K	-438.599860
Energy at 298.15K
HF Energy	-438.446127
Nuclear repulsion energy	56.413941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3162	6.92
2	A'	3080	3080	23.37
3	A'	2722	2722	3.34
4	A'	1506	1506	7.05
5	A'	1373	1373	6.05
6	A'	1109	1109	11.20
7	A'	807	807	0.43
8	A'	717	717	1.54
9	A"	3164	3164	7.87
10	A"	1493	1493	4.41
11	A"	984	984	4.62
12	A"	243	243	12.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.152	0.000
S2	-0.048	-0.665	0.000
H3	1.279	-0.828	0.000
H4	-1.090	1.454	0.000
H5	0.430	1.547	0.890
H6	0.430	1.547	-0.890

	C1	S2	H3	H4	H5	H6
C1		1.8169	2.3830	1.0856	1.0844	1.0844
S2	1.8169		1.3362	2.3617	2.4311	2.4311
H3	2.3830	1.3362		3.2893	2.6740	2.6740
H4	1.0856	2.3617	3.2893		1.7639	1.7639
H5	1.0844	2.4311	2.6740	1.7639		1.7805
H6	1.0844	2.4311	2.6740	1.7639	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.004	S2	C1	H4	106.158
S2	C1	H5	111.330	S2	C1	H6	111.330
H4	C1	H5	108.753	H4	C1	H6	108.753
H5	C1	H6	110.367

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)