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	hartrees
Energy at 0K	-438.730306
Energy at 298.15K	-438.734133
HF Energy	-438.730306
Nuclear repulsion energy	56.070074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	3087	10.05
2	A'	2998	2998	29.08
3	A'	2640	2640	5.98
4	A'	1459	1459	6.83
5	A'	1328	1328	7.07
6	A'	1077	1077	10.31
7	A'	788	788	0.39
8	A'	677	677	1.71
9	A"	3083	3083	12.28
10	A"	1447	1447	3.87
11	A"	955	955	4.85
12	A"	239	239	12.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.159	0.000
S2	-0.048	-0.669	0.000
H3	1.288	-0.829	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	2.3949	1.0924	1.0916	1.0916
S2	1.8279		1.3452	2.3751	2.4456	2.4456
H3	2.3949	1.3452		3.3070	2.6867	2.6867
H4	1.0924	2.3751	3.3070		1.7759	1.7759
H5	1.0916	2.4456	2.6867	1.7759		1.7929
H6	1.0916	2.4456	2.6867	1.7759	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.831	S2	C1	H4	106.084
S2	C1	H5	111.282	S2	C1	H6	111.282
H4	C1	H5	108.813	H4	C1	H6	108.813
H5	C1	H6	110.417

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B97D3/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	-0.248
2	S	-0.134
3	H	0.064
4	H	0.105
5	H	0.106
6	H	0.106

	x	y	z	Total
	0.698	1.364	0.000	1.532
CHELPG
AIM
ESP

	x	y	z
x	4.545	-0.206	0.000
y	-0.206	5.858	0.000
z	0.000	0.000	3.795

<r²>	40.626
(<r²>)^1/2	6.374

All results from a given calculation for CH3SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)