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	hartrees
Energy at 0K	-438.659844
Energy at 298.15K
HF Energy	-438.659844
Nuclear repulsion energy	56.206083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3163	4.71
2	A'	3056	3056	25.05
3	A'	2701	2701	5.54
4	A'	1455	1455	8.39
5	A'	1333	1333	6.33
6	A'	1089	1089	13.85
7	A'	799	799	0.28
8	A'	720	720	2.15
9	A"	3158	3158	7.77
10	A"	1445	1445	5.36
11	A"	961	961	6.55
12	A"	268	268	16.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.149	0.000
S2	-0.048	-0.665	0.000
H3	1.293	-0.830	0.000
H4	-1.104	1.454	0.000
H5	0.431	1.557	0.902
H6	0.431	1.557	-0.902

	C1	S2	H3	H4	H5	H6
C1		1.8140	2.3906	1.0996	1.0992	1.0992
S2	1.8140		1.3511	2.3675	2.4448	2.4448
H3	2.3906	1.3511		3.3111	2.6928	2.6928
H4	1.0996	2.3675	3.3111		1.7837	1.7837
H5	1.0992	2.4448	2.6928	1.7837		1.8031
H6	1.0992	2.4448	2.6928	1.7837	1.8031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.017	S2	C1	H4	106.081
S2	C1	H5	111.755	S2	C1	H6	111.755
H4	C1	H5	108.426	H4	C1	H6	108.426
H5	C1	H6	110.208

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3PW91/cc-pV(D+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	-0.213
2	S	-0.127
3	H	0.085
4	H	0.089
5	H	0.083
6	H	0.083

	x	y	z	Total
	0.800	1.310	0.000	1.535
CHELPG
AIM
ESP

	x	y	z
x	4.013	-0.268	0.000
y	-0.268	5.060	0.000
z	0.000	0.000	2.937

<r²>	40.278
(<r²>)^1/2	6.346

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3PW91/cc-pV(D+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)