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	hartrees
Energy at 0K	-438.288705
Energy at 298.15K	-438.292592
HF Energy	-437.758751
Nuclear repulsion energy	56.474788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3152	3023
2	A'	3082	2956
3	A'	2715	2604
4	A'	1509	1447
5	A'	1373	1316
6	A'	1108	1062
7	A'	806	773
8	A'	727	697
9	A"	3155	3026
10	A"	1496	1434
11	A"	981	941
12	A"	252	241

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.150	0.000
S2	-0.048	-0.664	0.000
H3	1.278	-0.818	0.000
H4	-1.090	1.452	0.000
H5	0.429	1.545	0.890
H6	0.429	1.545	-0.890

	C1	S2	H3	H4	H5	H6
C1		1.8146	2.3731	1.0855	1.0842	1.0842
S2	1.8146		1.3347	2.3593	2.4290	2.4290
H3	2.3731	1.3347		3.2806	2.6637	2.6637
H4	1.0855	2.3593	3.2806		1.7636	1.7636
H5	1.0842	2.4290	2.6637	1.7636		1.7804
H6	1.0842	2.4290	2.6637	1.7636	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.608	S2	C1	H4	106.135
S2	C1	H5	111.333	S2	C1	H6	111.333
H4	C1	H5	108.750	H4	C1	H6	108.750
H5	C1	H6	110.386

All results from a given calculation for CH₃SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)