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	hartrees
Energy at 0K	-438.049239
Energy at 298.15K	-438.052046
Nuclear repulsion energy	48.444920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3011	2.92
2	A	3147	2985	13.34
3	A	3065	2907	6.04
4	A	1506	1429	17.21
5	A	1439	1364	11.72
6	A	1380	1309	4.54
7	A	895	849	2.89
8	A	826	784	33.49
9	A	745	706	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.105	0.000	-0.008
S2	0.692	0.000	-0.002
H3	-1.428	-0.000	1.040
H4	-1.509	0.898	-0.481
H5	-1.509	-0.898	-0.481

	C1	S2	H3	H4	H5
C1		1.7966	1.0972	1.0922	1.0922
S2	1.7966		2.3624	2.4246	2.4246
H3	1.0972	2.3624		1.7683	1.7683
H4	1.0922	2.4246	1.7683		1.7955
H5	1.0922	2.4246	1.7683	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.951	S2	C1	H4	111.810
S2	C1	H5	111.809	H3	C1	H4	107.738
H3	C1	H5	107.738	H4	C1	H5	110.557

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	-0.690
2	S	0.024
3	H	0.226
4	H	0.220
5	H	0.220

	x	y	z	Total
	-1.820	0.000	0.094	1.822
CHELPG
AIM
ESP

<r²>	37.130
(<r²>)^1/2	6.093

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)