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	hartrees
Energy at 0K	-114.949754
Energy at 298.15K	-114.953966
HF Energy	-114.949754
Nuclear repulsion energy	39.631978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3409	1.11
2	A'	3149	3033	25.77
3	A'	3007	2897	49.36
4	A'	1585	1527	4.87
5	A'	1526	1470	1.78
6	A'	1404	1352	23.19
7	A'	1092	1052	12.51
8	A'	1017	979	86.90
9	A"	3049	2937	83.46
10	A"	1567	1509	4.48
11	A"	1161	1118	0.08
12	A"	386	372	149.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.676	0.000
O2	-0.047	-0.773	0.000
H3	-1.098	0.974	0.000
H4	0.429	1.114	0.891
H5	0.429	1.114	-0.891
H6	0.898	-1.069	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4489	1.0923	1.1009	1.1009	1.9845
O2	1.4489		2.0387	2.1401	2.1401	0.9906
H3	1.0923	2.0387		1.7729	1.7729	2.8563
H4	1.1009	2.1401	1.7729		1.7823	2.4040
H5	1.1009	2.1401	1.7729	1.7823		2.4040
H6	1.9845	0.9906	2.8563	2.4040	2.4040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.385	O2	C1	H3	105.842
O2	C1	H4	113.436	O2	C1	H5	113.436
H3	C1	H4	107.874	H3	C1	H5	107.874
H4	C1	H5	108.092

All results from a given calculation for CH₃OH (Methyl alcohol)

using model chemistry: HSEh1PBE/3-21G

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	-0.391
2	O	-0.566
3	H	0.232
4	H	0.188
5	H	0.188
6	H	0.348

	x	y	z	Total
	1.561	1.064	0.000	1.889
CHELPG
AIM
ESP

	x	y	z
x	2.223	-0.211	0.000
y	-0.211	2.383	0.000
z	0.000	0.000	1.785

<r²>	23.965
(<r²>)^1/2	4.895

All results from a given calculation for CH3OH (Methyl alcohol)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃OH (Methyl alcohol)