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	hartrees
Energy at 0K	-438.253757
Energy at 298.15K	-438.257770
HF Energy	-437.759863
Nuclear repulsion energy	56.743487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3190	3.82
2	A'	3112	3112	18.96
3	A'	2778	2778	0.50
4	A'	1522	1522	7.43
5	A'	1376	1376	4.55
6	A'	1113	1113	10.83
7	A'	819	819	0.25
8	A'	746	746	1.21
9	A"	3196	3196	2.88
10	A"	1506	1506	4.44
11	A"	994	994	4.39
12	A"	245	245	10.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	1.143	0.000
S2	-0.047	-0.660	0.000
H3	1.273	-0.811	0.000
H4	-1.089	1.447	0.000
H5	0.430	1.535	0.890
H6	0.430	1.535	-0.890

	C1	S2	H3	H4	H5	H6
C1		1.8036	2.3587	1.0846	1.0830	1.0830
S2	1.8036		1.3292	2.3504	2.4163	2.4163
H3	2.3587	1.3292		3.2676	2.6472	2.6472
H4	1.0846	2.3504	3.2676		1.7620	1.7620
H5	1.0830	2.4163	2.6472	1.7620		1.7799
H6	1.0830	2.4163	2.6472	1.7620	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.514	S2	C1	H4	106.257
S2	C1	H5	111.200	S2	C1	H6	111.200
H4	C1	H5	108.757	H4	C1	H6	108.757
H5	C1	H6	110.520

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: MP2=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: MP2=FULL/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)