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	hartrees
Energy at 0K	-115.643796
Energy at 298.15K	-115.647927
HF Energy	-115.643796
Nuclear repulsion energy	40.470154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3735	30.43
2	A'	3124	3002	28.38
3	A'	3001	2884	62.53
4	A'	1508	1450	4.34
5	A'	1478	1421	3.34
6	A'	1380	1326	27.47
7	A'	1106	1063	26.16
8	A'	1066	1025	96.28
9	A"	3051	2932	64.50
10	A"	1492	1434	2.46
11	A"	1174	1129	0.47
12	A"	304	292	112.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.657	0.000
O2	-0.046	-0.752	0.000
H3	-1.088	0.978	0.000
H4	0.437	1.078	0.890
H5	0.437	1.078	-0.890
H6	0.863	-1.054	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4092	1.0897	1.0963	1.0963	1.9374
O2	1.4092		2.0192	2.0913	2.0913	0.9576
H3	1.0897	2.0192		1.7679	1.7679	2.8163
H4	1.0963	2.0913	1.7679		1.7796	2.3489
H5	1.0963	2.0913	1.7679	1.7796		2.3489
H6	1.9374	0.9576	2.8163	2.3489	2.3489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.373	O2	C1	H3	107.116
O2	C1	H4	112.567	O2	C1	H5	112.567
H3	C1	H4	107.938	H3	C1	H5	107.938
H4	C1	H5	108.510

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

using model chemistry: HSEh1PBE/cc-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	-0.070
2	O	-0.336
3	H	0.096
4	H	0.055
5	H	0.055
6	H	0.201

	x	y	z	Total
	1.352	0.841	0.000	1.592
CHELPG
AIM
ESP

	x	y	z
x	2.767	-0.117	0.000
y	-0.117	2.982	0.000
z	0.000	0.000	2.543

<r²>	23.451
(<r²>)^1/2	4.843

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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