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	hartrees
Energy at 0K	-438.236044
Energy at 298.15K	-438.239904
HF Energy	-437.757632
Nuclear repulsion energy	56.351150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3146	3146
2	A'	3079	3079
3	A'	2711	2711
4	A'	1512	1512
5	A'	1369	1369
6	A'	1104	1104
7	A'	805	805
8	A'	725	725
9	A"	3149	3149
10	A"	1498	1498
11	A"	984	984
12	A"	233	233

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.666	0.000
H3	1.282	-0.816	0.000
H4	-1.092	1.458	0.000
H5	0.433	1.543	0.892
H6	0.433	1.543	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8197	2.3769	1.0870	1.0857	1.0857
S2	1.8197		1.3380	2.3662	2.4302	2.4302
H3	2.3769	1.3380		3.2869	2.6614	2.6614
H4	1.0870	2.3662	3.2869		1.7684	1.7684
H5	1.0857	2.4302	2.6614	1.7684		1.7846
H6	1.0857	2.4302	2.6614	1.7684	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.461	S2	C1	H4	106.239
S2	C1	H5	110.999	S2	C1	H6	110.999
H4	C1	H5	108.961	H4	C1	H6	108.961
H5	C1	H6	110.550

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

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(T)=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)