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	hartrees
Energy at 0K	-438.542835
Energy at 298.15K	-438.546721
HF Energy	-438.542835
Nuclear repulsion energy	56.530247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3157	5.70
2	A'	3066	3066	22.22
3	A'	2719	2719	2.41
4	A'	1480	1480	8.12
5	A'	1353	1353	3.81
6	A'	1099	1099	11.60
7	A'	804	804	0.35
8	A'	731	731	1.54
9	A"	3157	3157	6.84
10	A"	1468	1468	5.21
11	A"	973	973	5.37
12	A"	255	255	13.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.146	0.000
S2	-0.048	-0.661	0.000
H3	1.283	-0.829	0.000
H4	-1.094	1.449	0.000
H5	0.429	1.545	0.893
H6	0.429	1.545	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8070	2.3813	1.0895	1.0884	1.0884
S2	1.8070		1.3412	2.3555	2.4274	2.4274
H3	2.3813	1.3412		3.2925	2.6765	2.6765
H4	1.0895	2.3555	3.2925		1.7683	1.7683
H5	1.0884	2.4274	2.6765	1.7683		1.7869
H6	1.0884	2.4274	2.6765	1.7683	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.190	S2	C1	H4	106.166
S2	C1	H5	111.514	S2	C1	H6	111.514
H4	C1	H5	108.565	H4	C1	H6	108.565
H5	C1	H6	110.346

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBE1PBE/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	-0.276
2	S	-0.161
3	H	0.085
4	H	0.116
5	H	0.118
6	H	0.118

	x	y	z	Total
	0.737	1.389	0.000	1.572
CHELPG
AIM
ESP

	x	y	z
x	4.451	-0.207	0.000
y	-0.207	5.687	0.000
z	0.000	0.000	3.738

<r²>	40.131
(<r²>)^1/2	6.335

All results from a given calculation for CH3SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)