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	hartrees
Energy at 0K	-438.526731
Energy at 298.15K
HF Energy	-438.414437
Nuclear repulsion energy	56.127032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3178	6.65
2	A'	3076	3076	26.11
3	A'	2726	2726	7.02
4	A'	1479	1479	7.15
5	A'	1354	1354	8.53
6	A'	1104	1104	13.16
7	A'	804	804	0.35
8	A'	720	720	2.10
9	A"	3175	3175	10.12
10	A"	1467	1467	4.36
11	A"	973	973	5.38
12	A"	259	259	15.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.153	0.000
S2	-0.048	-0.667	0.000
H3	1.289	-0.826	0.000
H4	-1.103	1.459	0.000
H5	0.433	1.558	0.900
H6	0.433	1.558	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8200	2.3884	1.0987	1.0981	1.0981
S2	1.8200		1.3467	2.3737	2.4479	2.4479
H3	2.3884	1.3467		3.3084	2.6881	2.6881
H4	1.0987	2.3737	3.3084		1.7832	1.7832
H5	1.0981	2.4479	2.6881	1.7832		1.8005
H6	1.0981	2.4479	2.6881	1.7832	1.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.774	S2	C1	H4	106.185
S2	C1	H5	111.638	S2	C1	H6	111.638
H4	C1	H5	108.537	H4	C1	H6	108.537
H5	C1	H6	110.137

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP=FULLultrafine/cc-pV(D+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: B2PLYP=FULLultrafine/cc-pV(D+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)