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	hartrees
Energy at 0K	-438.272689
Energy at 298.15K	-438.276575
HF Energy	-437.725868
Nuclear repulsion energy	55.821376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3171	3072
2	A'	3068	2972
3	A'	2725	2640
4	A'	1483	1436
5	A'	1356	1313
6	A'	1097	1063
7	A'	797	772
8	A'	719	697
9	A"	3168	3069
10	A"	1470	1424
11	A"	971	941
12	A"	253	245

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.161	0.000
S2	-0.048	-0.672	0.000
H3	1.295	-0.819	0.000
H4	-1.107	1.470	0.000
H5	0.437	1.565	0.903
H6	0.437	1.565	-0.903

	C1	S2	H3	H4	H5	H6
C1		1.8320	2.3922	1.1029	1.1025	1.1025
S2	1.8320		1.3517	2.3886	2.4607	2.4607
H3	2.3922	1.3517		3.3178	2.6901	2.6901
H4	1.1029	2.3886	3.3178		1.7913	1.7913
H5	1.1025	2.4607	2.6901	1.7913		1.8069
H6	1.1025	2.4607	2.6901	1.7913	1.8069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.247	S2	C1	H4	106.277
S2	C1	H5	111.544	S2	C1	H6	111.544
H4	C1	H5	108.629	H4	C1	H6	108.629
H5	C1	H6	110.066

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCSD(T)=FULL/cc-pCVDZ

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-pCVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)