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	hartrees
Energy at 0K	-438.722871
Energy at 298.15K	-438.726830
HF Energy	-438.722871
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3163	6.44
2	A'	3077	3077	21.72
3	A'	2754	2754	1.87
4	A'	1501	1501	8.40
5	A'	1366	1366	3.77
6	A'	1105	1105	10.56
7	A'	806	806	0.33
8	A'	726	726	1.55
9	A"	3171	3171	5.52
10	A"	1479	1479	5.21
11	A"	986	986	4.38
12	A"	218	218	11.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.149	0.000
S2	-0.048	-0.663	0.000
H3	1.280	-0.832	0.000
H4	-1.092	1.453	0.000
H5	0.430	1.544	0.892
H6	0.430	1.544	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8117	2.3847	1.0878	1.0865	1.0865
S2	1.8117		1.3382	2.3597	2.4281	2.4281
H3	2.3847	1.3382		3.2937	2.6768	2.6768
H4	1.0878	2.3597	3.2937		1.7666	1.7666
H5	1.0865	2.4281	2.6768	1.7666		1.7841
H6	1.0865	2.4281	2.6768	1.7666	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.271	S2	C1	H4	106.247
S2	C1	H5	111.347	S2	C1	H6	111.347
H4	C1	H5	108.686	H4	C1	H6	108.686
H5	C1	H6	110.375

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: wB97X-D/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	-0.702
2	S	-0.250
3	H	0.169
4	H	0.265
5	H	0.259
6	H	0.259

	x	y	z	Total
	0.709	1.420	0.000	1.587
CHELPG
AIM
ESP

	x	y	z
x	4.998	-0.157	0.000
y	-0.157	6.298	0.000
z	0.000	0.000	5.029

<r²>	40.252
(<r²>)^1/2	6.344

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: wB97X-D/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)