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	hartrees
Energy at 0K	-115.584978
Energy at 298.15K	-115.589161
HF Energy	-115.483173
Nuclear repulsion energy	40.250081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3783	3591	15.35
2	A'	3177	3016	32.80
3	A'	3040	2885	59.09
4	A'	1563	1484	3.69
5	A'	1529	1452	7.81
6	A'	1414	1342	28.44
7	A'	1106	1050	0.61
8	A'	1079	1024	120.08
9	A"	3090	2933	79.23
10	A"	1548	1470	1.58
11	A"	1197	1136	0.76
12	A"	351	333	131.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.660	0.000
O2	-0.046	-0.756	0.000
H3	-1.092	0.970	0.000
H4	0.434	1.088	0.891
H5	0.434	1.088	-0.891
H6	0.871	-1.056	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4158	1.0910	1.0990	1.0990	1.9458
O2	1.4158		2.0185	2.1035	2.1035	0.9655
H3	1.0910	2.0185		1.7711	1.7711	2.8217
H4	1.0990	2.1035	1.7711		1.7816	2.3625
H5	1.0990	2.1035	1.7711	1.7816		2.3625
H6	1.9458	0.9655	2.8217	2.3625	2.3625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.111	O2	C1	H3	106.551
O2	C1	H4	112.931	O2	C1	H5	112.931
H3	C1	H4	107.946	H3	C1	H5	107.946
H4	C1	H5	108.304

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

using model chemistry: B2PLYP/6-31G*

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	-0.206
2	O	-0.631
3	H	0.167
4	H	0.134
5	H	0.134
6	H	0.402

	x	y	z	Total
	1.468	0.956	0.000	1.751
CHELPG
AIM
ESP

	x	y	z
x	2.369	-0.155	0.000
y	-0.155	2.468	0.000
z	0.000	0.000	2.051

<r²>	23.553
(<r²>)^1/2	4.853

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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