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	hartrees
Energy at 0K	-115.726385
Energy at 298.15K	-115.730510
HF Energy	-115.726385
Nuclear repulsion energy	40.405947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3864	3715	28.04
2	A'	3112	2993	28.52
3	A'	2989	2874	63.09
4	A'	1506	1448	4.18
5	A'	1476	1419	3.53
6	A'	1375	1322	26.56
7	A'	1096	1053	13.73
8	A'	1059	1018	107.45
9	A"	3037	2921	64.96
10	A"	1490	1433	2.28
11	A"	1171	1126	0.47
12	A"	301	290	111.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.659	0.000
O2	-0.046	-0.754	0.000
H3	-1.088	0.978	0.000
H4	0.437	1.079	0.890
H5	0.437	1.079	-0.890
H6	0.864	-1.056	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4126	1.0899	1.0966	1.0966	1.9409
O2	1.4126		2.0216	2.0940	2.0940	0.9591
H3	1.0899	2.0216		1.7688	1.7688	2.8193
H4	1.0966	2.0940	1.7688		1.7804	2.3517
H5	1.0966	2.0940	1.7688	1.7804		2.3517
H6	1.9409	0.9591	2.8193	2.3517	2.3517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.327	O2	C1	H3	107.063
O2	C1	H4	112.528	O2	C1	H5	112.528
H3	C1	H4	107.989	H3	C1	H5	107.989
H4	C1	H5	108.546

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

using model chemistry: B3PW91/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	-0.044
2	O	-0.337
3	H	0.088
4	H	0.048
5	H	0.048
6	H	0.197

	x	y	z	Total
	1.349	0.852	0.000	1.595
CHELPG
AIM
ESP

	x	y	z
x	2.771	-0.117	0.000
y	-0.117	2.996	0.000
z	0.000	0.000	2.544

<r²>	23.481
(<r²>)^1/2	4.846

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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