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	hartrees
Energy at 0K	-438.069092
Energy at 298.15K	-438.072995
HF Energy	-437.739856
Nuclear repulsion energy	56.236335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3022	10.94
2	A'	3079	2938	28.75
3	A'	2757	2630	11.68
4	A'	1504	1435	6.60
5	A'	1415	1350	11.32
6	A'	1130	1078	21.35
7	A'	827	789	1.15
8	A'	741	707	1.43
9	A"	3167	3022	13.18
10	A"	1486	1418	3.22
11	A"	1010	963	8.99
12	A"	250	238	14.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.153	0.000
S2	-0.048	-0.667	0.000
H3	1.282	-0.814	0.000
H4	-1.095	1.466	0.000
H5	0.433	1.554	0.894
H6	0.433	1.554	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8204	2.3745	1.0928	1.0919	1.0919
S2	1.8204		1.3383	2.3766	2.4427	2.4427
H3	2.3745	1.3383		3.2939	2.6700	2.6700
H4	1.0928	2.3766	3.2939		1.7726	1.7726
H5	1.0919	2.4427	2.6700	1.7726		1.7888
H6	1.0919	2.4427	2.6700	1.7726	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.282	S2	C1	H4	106.656
S2	C1	H5	111.559	S2	C1	H6	111.559
H4	C1	H5	108.459	H4	C1	H6	108.459
H5	C1	H6	110.001

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: QCISD/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)