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	hartrees
Energy at 0K	-115.693207
Energy at 298.15K
HF Energy	-115.542465
Nuclear repulsion energy	40.324656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3854	3697	32.94	76.50	0.17	0.29
2	A'	3145	3017	22.79	61.85	0.49	0.66
3	A'	3030	2906	59.87	170.03	0.02	0.05
4	A'	1529	1466	5.26	4.94	0.74	0.85
5	A'	1491	1430	3.37	0.87	0.17	0.29
6	A'	1376	1319	23.15	1.27	0.41	0.59
7	A'	1084	1040	1.11	5.32	0.21	0.34
8	A'	1050	1007	119.89	3.19	0.24	0.39
9	A"	3080	2954	48.57	62.74	0.75	0.86
10	A"	1518	1456	2.90	4.83	0.75	0.86
11	A"	1184	1135	0.47	0.88	0.75	0.86
12	A"	289	277	104.58	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.665	0.000
O2	-0.047	-0.756	0.000
H3	-1.086	0.978	0.000
H4	0.438	1.073	0.889
H5	0.438	1.073	-0.889
H6	0.862	-1.064	0.000

	C1	O2	H3	H4	H5	H6
C1		1.4216	1.0857	1.0913	1.0913	1.9536
O2	1.4216		2.0221	2.0908	2.0908	0.9595
H3	1.0857	2.0221		1.7669	1.7669	2.8225
H4	1.0913	2.0908	1.7669		1.7775	2.3532
H5	1.0913	2.0908	1.7669	1.7775		2.3532
H6	1.9536	0.9595	2.8225	2.3532	2.3532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.711	O2	C1	H3	106.739
O2	C1	H4	111.943	O2	C1	H5	111.943
H3	C1	H4	108.513	H3	C1	H5	108.513
H4	C1	H5	109.058

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

using model chemistry: B2PLYP=FULLultrafine/aug-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	-0.578
2	O	-0.434
3	H	0.304
4	H	0.274
5	H	0.274
6	H	0.161

	x	y	z	Total
	1.353	0.988	0.000	1.676
CHELPG
AIM
ESP

	x	y	z
x	3.044	-0.091	0.001
y	-0.091	3.473	0.001
z	0.001	0.001	2.956

<r²>	23.767
(<r²>)^1/2	4.875

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

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