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	hartrees
Energy at 0K	-438.689409
Energy at 298.15K	-438.693312
HF Energy	-438.689409
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3178	5.09
2	A'	3073	3073	23.91
3	A'	2765	2765	6.62
4	A'	1472	1472	8.23
5	A'	1346	1346	6.25
6	A'	1094	1094	12.62
7	A'	800	800	0.48
8	A'	727	727	2.56
9	A"	3182	3182	7.52
10	A"	1456	1456	5.62
11	A"	972	972	5.66
12	A"	264	264	18.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.667	0.000
H3	1.294	-0.833	0.000
H4	-1.103	1.460	0.000
H5	0.433	1.556	0.901
H6	0.433	1.556	-0.901

	C1	S2	H3	H4	H5	H6
C1		1.8210	2.3978	1.0986	1.0979	1.0979
S2	1.8210		1.3523	2.3739	2.4465	2.4465
H3	2.3978	1.3523		3.3170	2.6943	2.6943
H4	1.0986	2.3739	3.3170		1.7841	1.7841
H5	1.0979	2.4465	2.6943	1.7841		1.8022
H6	1.0979	2.4465	2.6943	1.7841	1.8022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.050	S2	C1	H4	106.142
S2	C1	H5	111.473	S2	C1	H6	111.473
H4	C1	H5	108.636	H4	C1	H6	108.636
H5	C1	H6	110.317

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.197
2	S	-0.137
3	H	0.087
4	H	0.086
5	H	0.080
6	H	0.080

	x	y	z	Total
	0.848	1.363	0.000	1.605
CHELPG
AIM
ESP

	x	y	z
x	4.010	-0.275	0.000
y	-0.275	5.040	0.000
z	0.000	0.000	2.919

<r²>	40.436
(<r²>)^1/2	6.359

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: wB97X-D/cc-pCVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)