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	hartrees
Energy at 0K	-438.164245
Energy at 298.15K	-438.168240
HF Energy	-437.759786
Nuclear repulsion energy	56.380829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3162	6.51
2	A'	3074	3074	21.80
3	A'	2729	2729	2.67
4	A'	1516	1516	6.55
5	A'	1384	1384	5.76
6	A'	1116	1116	10.05
7	A'	812	812	0.37
8	A'	732	732	1.33
9	A"	3165	3165	5.88
10	A"	1502	1502	4.01
11	A"	993	993	3.39
12	A"	237	237	10.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.152	0.000
S2	-0.048	-0.665	0.000
H3	1.279	-0.825	0.000
H4	-1.093	1.458	0.000
H5	0.433	1.544	0.893
H6	0.433	1.544	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8171	2.3817	1.0885	1.0870	1.0870
S2	1.8171		1.3370	2.3656	2.4301	2.4301
H3	2.3817	1.3370		3.2922	2.6693	2.6693
H4	1.0885	2.3656	3.2922		1.7699	1.7699
H5	1.0870	2.4301	2.6693	1.7699		1.7857
H6	1.0870	2.4301	2.6693	1.7699	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.896	S2	C1	H4	106.288
S2	C1	H5	111.097	S2	C1	H6	111.097
H4	C1	H5	108.892	H4	C1	H6	108.892
H5	C1	H6	110.442

All results from a given calculation for CH₃SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)