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	hartrees
Energy at 0K	-438.691986
Energy at 298.15K	-438.695870
HF Energy	-438.691986
Nuclear repulsion energy	56.484367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3168	2.97
2	A'	3076	3076	18.99
3	A'	2748	2748	1.07
4	A'	1492	1492	7.42
5	A'	1358	1358	4.91
6	A'	1103	1103	11.25
7	A'	809	809	0.29
8	A'	737	737	1.46
9	A"	3163	3163	2.62
10	A"	1482	1482	4.61
11	A"	971	971	4.43
12	A"	170	170	10.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.149	0.000
S2	-0.048	-0.663	0.000
H3	1.280	-0.822	0.000
H4	-1.092	1.453	0.000
H5	0.431	1.542	0.892
H6	0.431	1.542	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8126	2.3765	1.0872	1.0858	1.0858
S2	1.8126		1.3368	2.3596	2.4268	2.4268
H3	2.3765	1.3368		3.2859	2.6658	2.6658
H4	1.0872	2.3596	3.2859		1.7666	1.7666
H5	1.0858	2.4268	2.6658	1.7666		1.7842
H6	1.0858	2.4268	2.6658	1.7666	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.814	S2	C1	H4	106.205
S2	C1	H5	111.217	S2	C1	H6	111.217
H4	C1	H5	108.780	H4	C1	H6	108.780
H5	C1	H6	110.493

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.849
2	S	-0.203
3	H	0.157
4	H	0.297
5	H	0.299
6	H	0.299

	x	y	z	Total
	0.684	1.382	0.000	1.542
CHELPG
AIM
ESP

	x	y	z
x	4.965	-0.160	0.000
y	-0.160	6.382	0.000
z	0.000	0.000	4.940

<r²>	40.345
(<r²>)^1/2	6.352

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: M06-2X/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)