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	hartrees
Energy at 0K	-438.731625
Energy at 298.15K	-438.735575
HF Energy	-438.731625
Nuclear repulsion energy	56.071742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	3087	8.54
2	A'	2999	2999	28.40
3	A'	2641	2641	3.74
4	A'	1457	1457	7.16
5	A'	1327	1327	6.65
6	A'	1076	1076	9.52
7	A'	787	787	0.26
8	A'	677	677	1.60
9	A"	3084	3084	8.50
10	A"	1445	1445	3.81
11	A"	956	956	4.44
12	A"	236	236	10.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.159	0.000
S2	-0.048	-0.669	0.000
H3	1.287	-0.831	0.000
H4	-1.098	1.462	0.000
H5	0.433	1.555	0.896
H6	0.433	1.555	-0.896

	C1	S2	H3	H4	H5	H6
C1		1.8279	2.3968	1.0923	1.0914	1.0914
S2	1.8279		1.3451	2.3751	2.4448	2.4448
H3	2.3968	1.3451		3.3084	2.6877	2.6877
H4	1.0923	2.3751	3.3084		1.7761	1.7761
H5	1.0914	2.4448	2.6877	1.7761		1.7930
H6	1.0914	2.4448	2.6877	1.7761	1.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.933	S2	C1	H4	106.088
S2	C1	H5	111.226	S2	C1	H6	111.226
H4	C1	H5	108.848	H4	C1	H6	108.848
H5	C1	H6	110.458

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B97D3/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	-0.400
2	S	-0.162
3	H	0.063
4	H	0.170
5	H	0.164
6	H	0.164

	x	y	z	Total
	0.655	1.390	0.000	1.537
CHELPG
AIM
ESP

	x	y	z
x	5.161	-0.162	0.000
y	-0.162	6.596	0.000
z	0.000	0.000	5.225

<r²>	40.748
(<r²>)^1/2	6.383

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B97D3/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)