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	hartrees
Energy at 0K	-438.285482
Energy at 298.15K	-438.289492
HF Energy	-437.759892
Nuclear repulsion energy	56.609542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3163	6.16
2	A'	3100	3100	21.28
3	A'	2740	2740	2.50
4	A'	1527	1527	6.83
5	A'	1389	1389	4.96
6	A'	1122	1122	10.48
7	A'	818	818	0.35
8	A'	742	742	1.15
9	A"	3169	3169	5.38
10	A"	1512	1512	4.23
11	A"	997	997	3.60
12	A"	242	242	10.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.147	0.000
S2	-0.048	-0.662	0.000
H3	1.275	-0.818	0.000
H4	-1.089	1.454	0.000
H5	0.432	1.537	0.890
H6	0.432	1.537	-0.890

	C1	S2	H3	H4	H5	H6
C1		1.8087	2.3684	1.0855	1.0839	1.0839
S2	1.8087		1.3323	2.3581	2.4207	2.4207
H3	2.3684	1.3323		3.2786	2.6553	2.6553
H4	1.0855	2.3581	3.2786		1.7639	1.7639
H5	1.0839	2.4207	2.6553	1.7639		1.7804
H6	1.0839	2.4207	2.6553	1.7639	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.707	S2	C1	H4	106.437
S2	C1	H5	111.129	S2	C1	H6	111.129
H4	C1	H5	108.794	H4	C1	H6	108.794
H5	C1	H6	110.424

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCSD=FULL/aug-cc-pV(T+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: CCSD=FULL/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)