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	hartrees
Energy at 0K	-115.613100
Energy at 298.15K	-115.617210
HF Energy	-115.613100
Nuclear repulsion energy	39.929727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3728	3709	23.04
2	A'	3047	3032	21.25
3	A'	2911	2896	67.73
4	A'	1439	1432	4.46
5	A'	1414	1407	3.52
6	A'	1326	1319	24.49
7	A'	1055	1049	27.99
8	A'	1017	1011	85.81
9	A"	2972	2957	52.14
10	A"	1424	1417	2.48
11	A"	1118	1112	0.18
12	A"	310	308	99.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.664	0.000
O2	-0.047	-0.762	0.000
H3	-1.107	0.985	0.000
H4	0.442	1.093	0.904
H5	0.442	1.093	-0.904
H6	0.880	-1.061	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4255	1.1072	1.1139	1.1139	1.9587
O2	1.4255		2.0426	2.1204	2.1204	0.9746
H3	1.1072	2.0426		1.7964	1.7964	2.8521
H4	1.1139	2.1204	1.7964		1.8088	2.3772
H5	1.1139	2.1204	1.7964	1.8088		2.3772
H6	1.9587	0.9746	2.8521	2.3772	2.3772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.909	O2	C1	H3	106.835
O2	C1	H4	112.651	O2	C1	H5	112.651
H3	C1	H4	107.958	H3	C1	H5	107.958
H4	C1	H5	108.573

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

using model chemistry: PBEPBE/Sadlej_pVTZ

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	2.667
2	O	-0.206
3	H	-0.721
4	H	-0.679
5	H	-0.679
6	H	-0.383

	x	y	z	Total
	1.318	0.859	0.000	1.573
CHELPG
AIM
ESP

	x	y	z
x	3.281	-0.084	0.000
y	-0.084	3.741	0.000
z	0.000	0.000	3.216

<r²>	24.145
(<r²>)^1/2	4.914

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

using model chemistry: PBEPBE/Sadlej_pVTZ

States and conformations

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