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	hartrees
Energy at 0K	-438.288311
Energy at 298.15K	-438.292200
HF Energy	-437.758753
Nuclear repulsion energy	56.484649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3155	3155
2	A'	3082	3082
3	A'	2727	2727
4	A'	1509	1509
5	A'	1371	1371
6	A'	1106	1106
7	A'	806	806
8	A'	728	728
9	A"	3159	3159
10	A"	1495	1495
11	A"	981	981
12	A"	253	253

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.150	0.000
S2	-0.048	-0.664	0.000
H3	1.278	-0.817	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		1.8143	2.3718	1.0856	1.0843	1.0843
S2	1.8143		1.3338	2.3589	2.4291	2.4291
H3	2.3718	1.3338		3.2794	2.6632	2.6632
H4	1.0856	2.3589	3.2794		1.7635	1.7635
H5	1.0843	2.4291	2.6632	1.7635		1.7805
H6	1.0843	2.4291	2.6632	1.7635	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.583	S2	C1	H4	106.129
S2	C1	H5	111.366	S2	C1	H6	111.366
H4	C1	H5	108.726	H4	C1	H6	108.726
H5	C1	H6	110.373

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: MP4=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: MP4=FULL/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)