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	hartrees
Energy at 0K	-438.721862
Energy at 298.15K	-438.725729
HF Energy	-438.721862
Nuclear repulsion energy	55.770872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3147	6.62
2	A'	3049	3049	25.63
3	A'	2662	2662	9.28
4	A'	1458	1458	7.13
5	A'	1331	1331	9.32
6	A'	1084	1084	12.45
7	A'	791	791	0.38
8	A'	697	697	2.37
9	A"	3144	3144	10.09
10	A"	1447	1447	4.41
11	A"	957	957	5.57
12	A"	253	253	15.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.164	0.000
S2	-0.048	-0.671	0.000
H3	1.299	-0.835	0.000
H4	-1.105	1.467	0.000
H5	0.434	1.565	0.902
H6	0.434	1.565	-0.902

	C1	S2	H3	H4	H5	H6
C1		1.8352	2.4107	1.0996	1.0991	1.0991
S2	1.8352		1.3575	2.3851	2.4594	2.4594
H3	2.4107	1.3575		3.3287	2.7060	2.7060
H4	1.0996	2.3851	3.3287		1.7872	1.7872
H5	1.0991	2.4594	2.7060	1.7872		1.8047
H6	1.0991	2.4594	2.7060	1.7872	1.8047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.921	S2	C1	H4	105.989
S2	C1	H5	111.409	S2	C1	H6	111.409
H4	C1	H5	108.752	H4	C1	H6	108.752
H5	C1	H6	110.370

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.138
2	S	-0.118
3	H	0.069
4	H	0.065
5	H	0.061
6	H	0.061

	x	y	z	Total
	0.777	1.290	0.000	1.506
CHELPG
AIM
ESP

	x	y	z
x	4.063	-0.281	0.000
y	-0.281	5.128	0.000
z	0.000	0.000	2.944

<r²>	40.840
(<r²>)^1/2	6.391

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/cc-pCVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)