CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-201.00	0.60	kJ mol^-1	Gurvich
Hfg(0K)	-190.12	0.60	kJ mol^-1	Gurvich
Entropy (298.15K)	239.87		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	11.44		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	44.10		J K^-1 mol^-1	Gurvich
Barrier to Internal Rotation	4.5		kJ mol^-1	1984Her/Mes:42	V3=373.08395, V6=-0.80 cm^-1

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A'	3681		Shim					OH stretch
2	A'	3000		Shim					CH₃ d-stretch
3	A'	2844		Shim					CH₃ s-stretch
4	A'	1477		Shim					CH₃ d-deform
5	A'	1455		Shim					CH₃ s-deform
6	A'	1345		Shim					OH bend
7	A'	1060		Shim					CH₃ rock
8	A'	1033		Shim					CO stretch
9	A"	2960		Shim					CH₃ d-stretch
10	A"	1477		Shim					CH₃ d-deform
11	A"	1165		Shim					CH₃ rock
12	A"	200		Shim					torsion

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rOH	0.956	0.015	2	6			1955Ven/Gor:1200
rCO	1.427	0.007	1	2			1955Ven/Gor:1200
rCH	1.096	0.010	1	3			1955Ven/Gor:1200
aHCH	109.03	0.75	3	1	4		1955Ven/Gor:1200
aHOC	108.87	2	1	2	6		1955Ven/Gor:1200
dHCOH	180		3	1	2	6	1955Ven/Gor:1200	symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	-0.0503	0.6685	0.0000
O2	-0.0503	-0.7585	0.0000
H3	-1.0807	1.0417	0.0000
H4	0.4650	1.0417	0.8924
H5	0.4650	1.0417	-0.8924
H6	0.8544	-1.0677	0.0000

	C1	O2	H3	H4	H5	H6
C1		1.4270	1.0960	1.0960	1.0960	1.9577
O2	1.4270		2.0743	2.0743	2.0743	0.9560
H3	1.0960	2.0743		1.7849	1.7849	2.8626
H4	1.0960	2.0743	1.7849		1.7849	2.3233
H5	1.0960	2.0743	1.7849	1.7849		2.3233
H6	1.9577	0.9560	2.8626	2.3233	2.3233

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.870	O2	C1	H3	109.910
O2	C1	H4	109.910	O2	C1	H5	109.910
H3	C1	H4	109.029	H3	C1	H5	109.029
H4	C1	H5	109.029

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True	0.896	1.412	0.000	1.672	1981Sas/Lee:228-230	MW μ₀	C_s	2	3

squib	reference	DOI
1955Ven/Gor:1200	P Venkateswarlu, W Gordy "Methyl Alcohol II. Molecular Structure" J. Chem. Phys. 23(7), 1200, 1955	10.1063/1.1742240
1981Sas/Lee:228-230	KVLN Sastry, RM Lees, J Van der Linde "Dipole moment of CH3OH" J. Mol. Spect. 88(1) 1981, 228-230	10.1016/0022-2852(81)90367-2
1984Her/Mes:42	E Herbst, JK Messer, FC DeLucia "A new Analysis and Additional Measurements of the millimeter and Submillimeter Spectrum of Methanol" J. Mol. Spect. 108, 42-57, 1984	10.1016/0022-2852(84)90285-6
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-O	1
C-O	1
H-C	3

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Experimental data for CH3OH (Methyl alcohol)

Experimental data for CH₃OH (Methyl alcohol)