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	hartrees
Energy at 0K	-438.703681
Energy at 298.15K	-438.707484
HF Energy	-438.703681
Nuclear repulsion energy	55.679204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3045	9.17
2	A'	2981	2969	25.76
3	A'	2593	2582	6.82
4	A'	1453	1447	6.72
5	A'	1319	1313	7.43
6	A'	1066	1061	10.06
7	A'	776	773	0.40
8	A'	657	655	1.54
9	A"	3057	3045	10.54
10	A"	1441	1435	3.88
11	A"	944	940	4.83
12	A"	236	235	11.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.171	0.000
S2	-0.048	-0.675	0.000
H3	1.294	-0.836	0.000
H4	-1.100	1.471	0.000
H5	0.433	1.566	0.898
H6	0.433	1.566	-0.898

	C1	S2	H3	H4	H5	H6
C1		1.8453	2.4147	1.0941	1.0930	1.0930
S2	1.8453		1.3523	2.3897	2.4615	2.4615
H3	2.4147	1.3523		3.3254	2.7055	2.7055
H4	1.0941	2.3897	3.3254		1.7796	1.7796
H5	1.0930	2.4615	2.7055	1.7796		1.7962
H6	1.0930	2.4615	2.7055	1.7796	1.7962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.870	S2	C1	H4	105.931
S2	C1	H5	111.206	S2	C1	H6	111.206
H4	C1	H5	108.921	H4	C1	H6	108.921
H5	C1	H6	110.506

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: BLYP/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	-0.270
2	S	-0.128
3	H	0.067
4	H	0.108
5	H	0.111
6	H	0.111

	x	y	z	Total
	0.672	1.331	0.000	1.491
CHELPG
AIM
ESP

	x	y	z
x	4.611	-0.217	0.000
y	-0.217	5.956	0.000
z	0.000	0.000	3.825

<r²>	41.233
(<r²>)^1/2	6.421

All results from a given calculation for CH3SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)