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	hartrees
Energy at 0K	-438.512595
Energy at 298.15K
HF Energy	-438.512595
Nuclear repulsion energy	56.336270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3178	3.98
2	A'	3070	3070	23.60
3	A'	2722	2722	4.52
4	A'	1457	1457	8.72
5	A'	1335	1335	5.51
6	A'	1094	1094	14.16
7	A'	803	803	0.25
8	A'	732	732	2.17
9	A"	3174	3174	6.68
10	A"	1446	1446	5.65
11	A"	963	963	6.67
12	A"	274	274	17.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.145	0.000
S2	-0.048	-0.663	0.000
H3	1.292	-0.828	0.000
H4	-1.104	1.450	0.000
H5	0.430	1.554	0.901
H6	0.430	1.554	-0.901

	C1	S2	H3	H4	H5	H6
C1		1.8080	2.3851	1.0993	1.0988	1.0988
S2	1.8080		1.3497	2.3620	2.4397	2.4397
H3	2.3851	1.3497		3.3059	2.6882	2.6882
H4	1.0993	2.3620	3.3059		1.7823	1.7823
H5	1.0988	2.4397	2.6882	1.7823		1.8024
H6	1.0988	2.4397	2.6882	1.7823	1.8024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.038	S2	C1	H4	106.091
S2	C1	H5	111.808	S2	C1	H6	111.808
H4	C1	H5	108.363	H4	C1	H6	108.363
H5	C1	H6	110.209

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBE1PBE/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	-0.219
2	S	-0.126
3	H	0.087
4	H	0.090
5	H	0.084
6	H	0.084

	x	y	z	Total
	0.810	1.312	0.000	1.541
CHELPG
AIM
ESP

	x	y	z
x	4.006	-0.268	0.000
y	-0.268	5.035	0.000
z	0.000	0.000	2.937

<r²>	40.168
(<r²>)^1/2	6.338

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBE1PBE/cc-pV(D+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)