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	hartrees
Energy at 0K	-438.565496
Energy at 298.15K	-438.569365
HF Energy	-438.446108
Nuclear repulsion energy	56.356118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3162	7.05
2	A'	3075	3075	23.47
3	A'	2721	2721	3.34
4	A'	1503	1503	6.97
5	A'	1370	1370	6.24
6	A'	1107	1107	11.10
7	A'	806	806	0.43
8	A'	716	716	1.58
9	A"	3164	3164	8.02
10	A"	1490	1490	4.36
11	A"	982	982	4.56
12	A"	243	243	12.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.665	0.000
H3	1.280	-0.829	0.000
H4	-1.091	1.456	0.000
H5	0.430	1.548	0.891
H6	0.430	1.548	-0.891

	C1	S2	H3	H4	H5	H6
C1		1.8189	2.3857	1.0866	1.0854	1.0854
S2	1.8189		1.3373	2.3643	2.4335	2.4335
H3	2.3857	1.3373		3.2928	2.6769	2.6769
H4	1.0866	2.3643	3.2928		1.7656	1.7656
H5	1.0854	2.4335	2.6769	1.7656		1.7821
H6	1.0854	2.4335	2.6769	1.7656	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.022	S2	C1	H4	106.168
S2	C1	H5	111.320	S2	C1	H6	111.320
H4	C1	H5	108.761	H4	C1	H6	108.761
H5	C1	H6	110.361

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP/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	-0.300
2	S	-0.146
3	H	0.080
4	H	0.120
5	H	0.123
6	H	0.123

	x	y	z	Total
	0.721	1.356	0.000	1.536
CHELPG
AIM
ESP

	x	y	z
x	4.429	-0.208	0.000
y	-0.208	5.688	0.000
z	0.000	0.000	3.704

<r²>	40.472
(<r²>)^1/2	6.362

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B2PLYP/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)