CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-234.80	0.50	kJ mol^-1	Gurvich
Hfg(0K)	-217.08	0.50	kJ mol^-1	Gurvich
Entropy (298.15K)	281.62		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	14.13		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	65.65		J K^-1 mol^-1	Gurvich
Barrier to Internal Rotation	15.9		kJ mol^-1	1980Kak/Qua:4300	V1=57.0 V2=0.8 V3=395.0 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'	3653		1998Cou/Bou:5789				matrix	OH stretch
2	A'	2984							CH stretch
3	A'	2939							CH stretch
4	A'	2900							CH stretch
5	A'	1490
6	A'	1464
7	A'	1412
8	A'	1371
9	A'	1256
10	A'	1091
11	A'	1028
12	A'	888
13	A'	417
14	A"	2991							CH stretch
15	A"	2910							CH stretch
16	A"	1446
17	A"	1275
18	A"	1161
19	A"	812
20	A"	251		1975Dur/Buc:988				Internal rotation
21	A"	200						Internal rotation

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rOH	0.971		3	4			1998Cou/Bou:5789
rCO	1.431		2	3			1998Cou/Bou:5789
rCC	1.512		1	2			1998Cou/Bou:5789
rCH	1.088		1	5			1998Cou/Bou:5789	methyl
rCH	1.098		1	6			1998Cou/Bou:5789	methyl
rCH	1.086		2	8			1998Cou/Bou:5789	methylene
aCCO	107.8		1	2	3		1998Cou/Bou:5789
aHOC	105.4		2	3	4		1998Cou/Bou:5789

Atom	x (Å)	y (Å)	z (Å)
C1	1.1879	-0.3829	0.0000
C2	0.0000	0.5526	0.0000
O3	-1.1867	-0.2472	0.0000
H4	-1.9237	0.3850	0.0000
H5	2.0985	0.2306	0.0000
H6	1.1184	-1.0093	0.8869
H7	1.1184	-1.0093	-0.8869
H8	-0.0227	1.1812	0.8852
H9	-0.0227	1.1812	-0.8852

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5120	2.3784	3.2049	1.0980	1.0880	1.0880	2.1670	2.1670
C2	1.5120		1.4310	1.9310	2.1230	2.1158	2.1158	1.0860	1.0860
O3	2.3784	1.4310		0.9710	3.3197	2.5847	2.5847	2.0442	2.0442
H4	3.2049	1.9310	0.9710		4.0251	3.4619	3.4619	2.2431	2.2431
H5	1.0980	2.1230	3.3197	4.0251		1.8123	1.8123	2.4873	2.4873
H6	1.0880	2.1158	2.5847	3.4619	1.8123		1.7738	2.4699	3.0399
H7	1.0880	2.1158	2.5847	3.4619	1.8123	1.7738		3.0399	2.4699
H8	2.1670	1.0860	2.0442	2.2431	2.4873	2.4699	3.0399		1.7705
H9	2.1670	1.0860	2.0442	2.2431	2.4873	3.0399	2.4699	1.7705

	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	C2	O3	107.800	C1	C2	H8	111.999
C1	C2	H9	111.999	C2	C1	H5	107.810
C2	C1	H6	107.820	C2	C1	H7	107.820
C2	O3	H4	105.400	O3	C2	H8	107.830
O3	C2	H9	107.830	H5	C1	H6	111.999
H5	C1	H7	111.999	H6	C1	H7	109.211
H8	C2	H9	109.202

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	0.060	1.510	0.080	1.520	1974Hel/Hel(II/6)	μ₀ for CH3CHDOH. Value of 1.441 D for CH3CH2OH seems low	C_s	2	3
1	2	¹A	C₁	False	1.264	0.104	1.101	1.679	1980Kak/Qua:4300-4307	μ₀ MW	C₁	3	5

squib	reference	DOI
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
1975Dur/Buc:988	JR Durig, WE Bucy, CJ Wurrey, LA Carreira "Raman Spectra of Gases XVI. Torsional Transitions in Ethanol and Ethanethiol" J. Phys. Chem. 79(10) 988, 1975	10.1021/j100577a009
1980Kak/Qua:4300	RK Kakar, CR Quade "Microwave rotational spectrum, and internal rotation in gauche ethyl alcohol" J. Chem. Phys. 72(8), 4300, 1980	10.1063/1.439723
1980Kak/Qua:4300-4307	RK Kakar, CR Quade "Microwave rotational spectrum and internal rotation in gauche ethyl alcohol" J. Chem. Phys. 72, 4300 (1980)	10.1063/1.439723
1984Gra/Gub	CG Gray, KE Gubbins "Theory of molecular fluids. Volume 1:Fundamentals" Clarendon Press, Oxford 1984
1998Cou/Bou:5789	Coussan, Bouteiller, Perchard, Zheng, Rotational Isomerism of Ethanol and Matrix Isolation Infrared Spectroscopy, J. Phys. Chem. A, Vol. 102, #29, pgs. 5789-5793	10.1021/jp9805961
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-O	1
C-O	1
C-C	1
H-C	5

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Experimental data for CH3CH2OH (Ethanol)

Experimental data for CH₃CH₂OH (Ethanol)