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	hartrees
Energy at 0K	-438.568992
Energy at 298.15K	-438.572978
HF Energy	-438.447261
Nuclear repulsion energy	56.346518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3161	5.95
2	A'	3074	3074	22.54
3	A'	2720	2720	1.81
4	A'	1504	1504	7.34
5	A'	1370	1370	5.72
6	A'	1107	1107	10.38
7	A'	806	806	0.29
8	A'	714	714	1.53
9	A"	3163	3163	5.30
10	A"	1491	1491	4.33
11	A"	984	984	4.09
12	A"	239	239	10.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.665	0.000
H3	1.280	-0.831	0.000
H4	-1.092	1.456	0.000
H5	0.431	1.547	0.892
H6	0.431	1.547	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8195	2.3882	1.0867	1.0854	1.0854
S2	1.8195		1.3377	2.3643	2.4325	2.4325
H3	2.3882	1.3377		3.2946	2.6776	2.6776
H4	1.0867	2.3643	3.2946		1.7667	1.7667
H5	1.0854	2.4325	2.6776	1.7667		1.7831
H6	1.0854	2.4325	2.6776	1.7667	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.124	S2	C1	H4	106.132
S2	C1	H5	111.203	S2	C1	H6	111.203
H4	C1	H5	108.853	H4	C1	H6	108.853
H5	C1	H6	110.452

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.698
2	S	-0.187
3	H	0.114
4	H	0.267
5	H	0.252
6	H	0.252

	x	y	z	Total
	0.678	1.390	0.000	1.547
CHELPG
AIM
ESP

	x	y	z
x	5.014	-0.163	0.000
y	-0.163	6.381	0.000
z	0.000	0.000	5.021

<r²>	40.588
(<r²>)^1/2	6.371

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B2PLYP/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)