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	hartrees
Energy at 0K	-438.719136
Energy at 298.15K
HF Energy	-438.719136
Nuclear repulsion energy	56.437762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3184	4.75
2	A'	3078	3078	24.66
3	A'	2727	2727	5.23
4	A'	1460	1460	8.12
5	A'	1336	1336	6.45
6	A'	1092	1092	13.89
7	A'	801	801	0.16
8	A'	731	731	2.11
9	A"	3180	3180	7.76
10	A"	1448	1448	5.08
11	A"	963	963	6.31
12	A"	302	302	16.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.144	0.000
S2	-0.048	-0.662	0.000
H3	1.289	-0.824	0.000
H4	-1.101	1.448	0.000
H5	0.429	1.551	0.899
H6	0.429	1.551	-0.899

	C1	S2	H3	H4	H5	H6
C1		1.8054	2.3792	1.0966	1.0960	1.0960
S2	1.8054		1.3466	2.3578	2.4355	2.4355
H3	2.3792	1.3466		3.2978	2.6814	2.6814
H4	1.0966	2.3578	3.2978		1.7780	1.7780
H5	1.0960	2.4355	2.6814	1.7780		1.7977
H6	1.0960	2.4355	2.6814	1.7780	1.7977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.939	S2	C1	H4	106.085
S2	C1	H5	111.814	S2	C1	H6	111.814
H4	C1	H5	108.369	H4	C1	H6	108.369
H5	C1	H6	110.192

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B1B95/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	-0.183
2	S	-0.118
3	H	0.078
4	H	0.078
5	H	0.073
6	H	0.073

	x	y	z	Total
	0.782	1.287	0.000	1.506
CHELPG
AIM
ESP

	x	y	z
x	3.989	-0.266	0.000
y	-0.266	5.024	0.000
z	0.000	0.000	2.935

<r²>	40.032
(<r²>)^1/2	6.327

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B1B95/cc-pV(D+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)