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	hartrees
Energy at 0K	-438.090299
Energy at 298.15K	-438.094181
HF Energy	-437.717267
Nuclear repulsion energy	56.255897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3035	4.77
2	A'	3108	2945	17.80
3	A'	2747	2603	3.52
4	A'	1521	1441	6.16
5	A'	1395	1322	7.77
6	A'	1120	1061	13.49
7	A'	813	770	0.68
8	A'	737	698	2.01
9	A"	3205	3036	5.59
10	A"	1509	1429	3.68
11	A"	995	942	4.37
12	A"	244	231	14.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.666	0.000
H3	1.283	-0.822	0.000
H4	-1.095	1.458	0.000
H5	0.433	1.550	0.894
H6	0.433	1.550	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8201	2.3822	1.0901	1.0895	1.0895
S2	1.8201		1.3396	2.3677	2.4372	2.4372
H3	2.3822	1.3396		3.2938	2.6731	2.6731
H4	1.0901	2.3677	3.2938		1.7726	1.7726
H5	1.0895	2.4372	2.6731	1.7726		1.7880
H6	1.0895	2.4372	2.6731	1.7726	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.683	S2	C1	H4	106.171
S2	C1	H5	111.293	S2	C1	H6	111.293
H4	C1	H5	108.831	H4	C1	H6	108.831
H5	C1	H6	110.281

All results from a given calculation for CH₃SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)