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	hartrees
Energy at 0K	-438.088240
Energy at 298.15K	-438.092128
HF Energy	-437.717307
Nuclear repulsion energy	56.296425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3048	3.99
2	A'	3120	2955	16.18
3	A'	2760	2614	2.65
4	A'	1524	1443	6.31
5	A'	1400	1326	7.09
6	A'	1123	1064	13.65
7	A'	817	773	0.68
8	A'	742	703	1.93
9	A"	3220	3050	4.68
10	A"	1512	1432	3.85
11	A"	998	945	4.50
12	A"	245	232	14.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.666	0.000
H3	1.281	-0.827	0.000
H4	-1.093	1.461	0.000
H5	0.433	1.548	0.893
H6	0.433	1.548	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8199	2.3856	1.0894	1.0883	1.0883
S2	1.8199		1.3383	2.3696	2.4356	2.4356
H3	2.3856	1.3383		3.2970	2.6760	2.6760
H4	1.0894	2.3696	3.2970		1.7704	1.7704
H5	1.0883	2.4356	2.6760	1.7704		1.7864
H6	1.0883	2.4356	2.6760	1.7704	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.931	S2	C1	H4	106.345
S2	C1	H5	111.247	S2	C1	H6	111.247
H4	C1	H5	108.775	H4	C1	H6	108.775
H5	C1	H6	110.315

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)