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	hartrees
Energy at 0K	-438.055138
Energy at 298.15K	-438.057880
Nuclear repulsion energy	48.476109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3010	0.91
2	A	3139	2988	12.79
3	A	3054	2907	6.67
4	A	1481	1409	17.31
5	A	1390	1323	12.56
6	A	1357	1292	5.19
7	A	881	839	2.10
8	A	742	706	0.95
9	A	670	638	50.72

Atom	x (Å)	y (Å)	z (Å)
C1	-1.104	0.000	-0.008
S2	0.692	0.000	-0.002
H3	-1.426	-0.000	1.040
H4	-1.508	0.898	-0.480
H5	-1.508	-0.898	-0.480

	C1	S2	H3	H4	H5
C1		1.7955	1.0967	1.0915	1.0915
S2	1.7955		2.3599	2.4232	2.4232
H3	1.0967	2.3599		1.7670	1.7670
H4	1.0915	2.4232	1.7670		1.7958
H5	1.0915	2.4232	1.7670	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.863	S2	C1	H4	111.814
S2	C1	H5	111.813	H3	C1	H4	107.705
H3	C1	H5	107.704	H4	C1	H5	110.692

All results from a given calculation for CH₃S (thiomethoxy)

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

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	-0.616
2	S	-0.011
3	H	0.211
4	H	0.208
5	H	0.208

	x	y	z	Total
	-1.849	0.000	0.090	1.851
CHELPG
AIM
ESP

<r²>	37.302
(<r²>)^1/2	6.108

All results from a given calculation for CH3S (thiomethoxy)

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

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)