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	hartrees
Energy at 0K	-438.053322
Energy at 298.15K	-438.056136
Nuclear repulsion energy	48.481163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3021	3.23
2	A	3145	2993	12.43
3	A	3059	2911	5.44
4	A	1489	1417	16.54
5	A	1424	1355	9.99
6	A	1360	1294	4.51
7	A	885	842	2.38
8	A	854	812	25.45
9	A	743	707	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-1.104	0.000	-0.008
S2	0.691	0.000	-0.002
H3	-1.425	-0.000	1.040
H4	-1.507	0.898	-0.480
H5	-1.507	-0.898	-0.480

	C1	S2	H3	H4	H5
C1		1.7955	1.0963	1.0912	1.0912
S2	1.7955		2.3589	2.4227	2.4226
H3	1.0963	2.3589		1.7669	1.7669
H4	1.0912	2.4227	1.7669		1.7954
H5	1.0912	2.4226	1.7669	1.7954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.814	S2	C1	H4	111.789
S2	C1	H5	111.788	H3	C1	H4	107.749
H3	C1	H5	107.748	H4	C1	H5	110.706

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: mPW1PW91/6-31G**

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	-0.571
2	S	0.021
3	H	0.188
4	H	0.181
5	H	0.181

	x	y	z	Total
	-1.820	0.000	0.092	1.823
CHELPG
AIM
ESP

<r²>	37.086
(<r²>)^1/2	6.090

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)