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	hartrees
Energy at 0K	-438.759753
Energy at 298.15K	-438.763767
HF Energy	-438.759753
Nuclear repulsion energy	56.257665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3133	7.33
2	A'	3047	3047	24.93
3	A'	2693	2693	2.79
4	A'	1497	1497	7.09
5	A'	1358	1358	7.00
6	A'	1098	1098	9.98
7	A'	792	792	0.24
8	A'	702	702	1.97
9	A"	3132	3132	7.42
10	A"	1485	1485	3.98
11	A"	972	972	3.75
12	A"	268	268	10.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.156	0.000
S2	-0.048	-0.666	0.000
H3	1.283	-0.832	0.000
H4	-1.095	1.455	0.000
H5	0.432	1.548	0.895
H6	0.432	1.548	-0.895

	C1	S2	H3	H4	H5	H6
C1		1.8215	2.3926	1.0894	1.0883	1.0883
S2	1.8215		1.3416	2.3652	2.4356	2.4356
H3	2.3926	1.3416		3.3000	2.6819	2.6819
H4	1.0894	2.3652	3.3000		1.7723	1.7723
H5	1.0883	2.4356	2.6819	1.7723		1.7893
H6	1.0883	2.4356	2.6819	1.7723	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.133	S2	C1	H4	105.938
S2	C1	H5	111.142	S2	C1	H6	111.142
H4	C1	H5	108.947	H4	C1	H6	108.947
H5	C1	H6	110.575

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: TPSSh/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	-0.294
2	S	-0.213
3	H	0.076
4	H	0.151
5	H	0.140
6	H	0.140

	x	y	z	Total
	0.681	1.418	0.000	1.573
CHELPG
AIM
ESP

	x	y	z
x	5.027	-0.165	0.000
y	-0.165	6.427	0.000
z	0.000	0.000	5.034

<r²>	40.513
(<r²>)^1/2	6.365

All results from a given calculation for CH3SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)