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	hartrees
Energy at 0K	-438.171954
Energy at 298.15K	-438.175813
HF Energy	-437.758581
Nuclear repulsion energy	56.275263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3149	3149
2	A'	3059	3059
3	A'	2712	2712
4	A'	1496	1496
5	A'	1362	1362
6	A'	1099	1099
7	A'	799	799
8	A'	720	720
9	A"	3151	3151
10	A"	1483	1483
11	A"	975	975
12	A"	238	238

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.155	0.000
S2	-0.048	-0.667	0.000
H3	1.281	-0.821	0.000
H4	-1.094	1.458	0.000
H5	0.431	1.550	0.893
H6	0.431	1.550	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8214	2.3812	1.0892	1.0881	1.0881
S2	1.8214		1.3381	2.3683	2.4376	2.4376
H3	2.3812	1.3381		3.2918	2.6726	2.6726
H4	1.0892	2.3683	3.2918		1.7700	1.7700
H5	1.0881	2.4376	2.6726	1.7700		1.7867
H6	1.0881	2.4376	2.6726	1.7700	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.619	S2	C1	H4	106.167
S2	C1	H5	111.311	S2	C1	H6	111.311
H4	C1	H5	108.764	H4	C1	H6	108.764
H5	C1	H6	110.375

All results from a given calculation for CH₃SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)