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	hartrees
Energy at 0K	-438.303695
Energy at 298.15K	-438.307684
HF Energy	-437.759808
Nuclear repulsion energy	56.473207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3144	3144
2	A'	3080	3080
3	A'	2715	2715
4	A'	1512	1512
5	A'	1370	1370
6	A'	1107	1107
7	A'	808	808
8	A'	728	728
9	A"	3149	3149
10	A"	1498	1498
11	A"	984	984
12	A"	237	237

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.150	0.000
S2	-0.048	-0.664	0.000
H3	1.279	-0.814	0.000
H4	-1.091	1.455	0.000
H5	0.432	1.541	0.892
H6	0.432	1.541	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8142	2.3705	1.0872	1.0856	1.0856
S2	1.8142		1.3349	2.3620	2.4263	2.4263
H3	2.3705	1.3349		3.2813	2.6569	2.6569
H4	1.0872	2.3620	3.2813		1.7676	1.7676
H5	1.0856	2.4263	2.6569	1.7676		1.7840
H6	1.0856	2.4263	2.6569	1.7676	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.475	S2	C1	H4	106.279
S2	C1	H5	111.084	S2	C1	H6	111.084
H4	C1	H5	108.879	H4	C1	H6	108.879
H5	C1	H6	110.500

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCSD(T)=FULL/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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All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: CCSD(T)=FULL/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)