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	hartrees
Energy at 0K	-23.979131
Energy at 298.15K	-23.983294
Nuclear repulsion energy	25.141178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3882	3716	20.88
2	A'	3157	3022	44.90
3	A'	3021	2892	80.01
4	A'	1503	1439	5.05
5	A'	1480	1417	5.40
6	A'	1365	1307	30.98
7	A'	1111	1063	57.04
8	A'	1064	1018	72.26
9	A"	3078	2946	96.88
10	A"	1486	1422	2.08
11	A"	1164	1114	0.10
12	A"	345	330	145.80

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.662	0.000
O2	-0.047	-0.759	0.000
H3	-1.100	0.981	0.000
H4	0.441	1.086	0.900
H5	0.441	1.086	-0.900
H6	0.875	-1.054	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4208	1.1007	1.1083	1.1083	1.9478
O2	1.4208		2.0337	2.1100	2.1100	0.9676
H3	1.1007	2.0337		1.7881	1.7881	2.8357
H4	1.1083	2.1100	1.7881		1.8007	2.3619
H5	1.1083	2.1100	1.7881	1.8007		2.3619
H6	1.9478	0.9676	2.8357	2.3619	2.3619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.767	O2	C1	H3	106.834
O2	C1	H4	112.497	O2	C1	H5	112.497
H3	C1	H4	108.083	H3	C1	H5	108.083
H4	C1	H5	108.656

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

using model chemistry: B1B95/CEP-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	-0.439
2	O	-0.444
3	H	0.192
4	H	0.159
5	H	0.159
6	H	0.372

	x	y	z	Total
	1.565	1.059	0.000	1.890
CHELPG
AIM
ESP

	x	y	z
x	2.272	-0.141	0.000
y	-0.141	2.370	0.000
z	0.000	0.000	1.925

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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