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	hartrees
Energy at 0K	-438.500067
Energy at 298.15K	-438.503881
HF Energy	-438.500067
Nuclear repulsion energy	56.063191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3072	6.57
2	A'	2986	2986	23.45
3	A'	2618	2618	3.86
4	A'	1435	1435	7.82
5	A'	1304	1304	4.58
6	A'	1060	1060	10.67
7	A'	777	777	0.38
8	A'	691	691	1.35
9	A"	3070	3070	7.88
10	A"	1423	1423	4.66
11	A"	939	939	5.51
12	A"	235	235	12.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.156	0.000
S2	-0.048	-0.668	0.000
H3	1.295	-0.828	0.000
H4	-1.102	1.458	0.000
H5	0.431	1.558	0.900
H6	0.431	1.558	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8236	2.3960	1.0966	1.0956	1.0956
S2	1.8236		1.3523	2.3724	2.4475	2.4475
H3	2.3960	1.3523		3.3124	2.6924	2.6924
H4	1.0966	2.3724	3.3124		1.7805	1.7805
H5	1.0956	2.4475	2.6924	1.7805		1.7999
H6	1.0956	2.4475	2.6924	1.7805	1.7999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.832	S2	C1	H4	105.967
S2	C1	H5	111.498	S2	C1	H6	111.498
H4	C1	H5	108.624	H4	C1	H6	108.624
H5	C1	H6	110.452

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBEPBEultrafine/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	-0.277
2	S	-0.149
3	H	0.080
4	H	0.114
5	H	0.116
6	H	0.116

	x	y	z	Total
	0.701	1.354	0.000	1.525
CHELPG
AIM
ESP

	x	y	z
x	4.586	-0.211	0.000
y	-0.211	5.878	0.000
z	0.000	0.000	3.830

<r²>	40.665
(<r²>)^1/2	6.377

All results from a given calculation for CH3SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)