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	hartrees
Energy at 0K	-115.700914
Energy at 298.15K	-115.705102
HF Energy	-115.700914
Nuclear repulsion energy	40.392867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3824	3682	10.47
2	A'	3128	3011	36.68
3	A'	2985	2874	71.44
4	A'	1526	1469	4.26
5	A'	1499	1443	5.03
6	A'	1396	1344	30.44
7	A'	1099	1058	9.19
8	A'	1077	1037	118.98
9	A"	3032	2919	89.49
10	A"	1509	1453	3.31
11	A"	1180	1136	0.35
12	A"	357	344	146.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.658	0.000
O2	-0.046	-0.753	0.000
H3	-1.090	0.975	0.000
H4	0.437	1.081	0.892
H5	0.437	1.081	-0.892
H6	0.866	-1.056	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4114	1.0909	1.0993	1.0993	1.9414
O2	1.4114		2.0188	2.0960	2.0960	0.9608
H3	1.0909	2.0188		1.7721	1.7721	2.8192
H4	1.0993	2.0960	1.7721		1.7845	2.3545
H5	1.0993	2.0960	1.7721	1.7845		2.3545
H6	1.9414	0.9608	2.8192	2.3545	2.3545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.345	O2	C1	H3	106.867
O2	C1	H4	112.606	O2	C1	H5	112.606
H3	C1	H4	108.020	H3	C1	H5	108.020
H4	C1	H5	108.520

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

using model chemistry: B3PW91/6-311G*

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	-0.429
2	O	-0.567
3	H	0.223
4	H	0.193
5	H	0.193
6	H	0.387

	x	y	z	Total
	1.549	0.940	0.000	1.812
CHELPG
AIM
ESP

	x	y	z
x	2.460	-0.139	0.000
y	-0.139	2.591	0.000
z	0.000	0.000	2.181

<r²>	23.467
(<r²>)^1/2	4.844

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

using model chemistry: B3PW91/6-311G*

States and conformations

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