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	hartrees
Energy at 0K	-438.747401
Energy at 298.15K	-438.751401
HF Energy	-438.747401
Nuclear repulsion energy	56.529973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3162	5.13
2	A'	3073	3073	22.03
3	A'	2721	2721	1.43
4	A'	1487	1487	8.29
5	A'	1358	1358	3.84
6	A'	1101	1101	10.75
7	A'	805	805	0.24
8	A'	727	727	1.46
9	A"	3163	3163	4.85
10	A"	1473	1473	5.07
11	A"	976	976	4.63
12	A"	247	247	11.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.147	0.000
S2	-0.048	-0.662	0.000
H3	1.281	-0.832	0.000
H4	-1.092	1.450	0.000
H5	0.429	1.544	0.892
H6	0.429	1.544	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8085	2.3833	1.0879	1.0867	1.0867
S2	1.8085		1.3396	2.3559	2.4264	2.4264
H3	2.3833	1.3396		3.2923	2.6768	2.6768
H4	1.0879	2.3559	3.2923		1.7663	1.7663
H5	1.0867	2.4264	2.6768	1.7663		1.7845
H6	1.0867	2.4264	2.6768	1.7663	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.291	S2	C1	H4	106.175
S2	C1	H5	111.428	S2	C1	H6	111.428
H4	C1	H5	108.633	H4	C1	H6	108.633
H5	C1	H6	110.380

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: mPW1PW91/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	-0.558
2	S	-0.215
3	H	0.120
4	H	0.224
5	H	0.214
6	H	0.214

	x	y	z	Total
	0.692	1.407	0.000	1.567
CHELPG
AIM
ESP

	x	y	z
x	4.979	-0.163	0.000
y	-0.163	6.315	0.000
z	0.000	0.000	4.981

<r²>	40.203
(<r²>)^1/2	6.341

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: mPW1PW91/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)