CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-154.81	3.35	kJ mol^-1	webbook
Hfg(0K)		3.35	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Barrier to Internal Rotation	2.5		kJ mol^-1	1974Riv/Wil:1376	V1=6.099, V2=-4.050, V3=2.974, V4=0.830 kcal/mol

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'	2977		1990Dur/She:635
2	A'	2949		1990Dur/She:635
3	A'	2940		1990Dur/She:635
4	A'	1660		1990Dur/She:635
5	A'	1519		1990Dur/She:635
6	A'	1460		1990Dur/She:635
7	A'	1392		1990Dur/She:635
8	A'	1369		1990Dur/She:635
9	A'	1288		1990Dur/She:635
10	A'	1270		1990Dur/She:635
11	A'	1122		1990Dur/She:635
12	A'	1025		1990Dur/She:635
13	A'	851		1990Dur/She:635
14	A'	702		1990Dur/She:635
15	A'	566		1990Dur/She:635
16	A'	378		1990Dur/She:635
17	A'	242		1990Dur/She:635
18	A"	2990		1990Dur/She:635
19	A"	2986		1990Dur/She:635
20	A"	1444		1990Dur/She:635
21	A"	1298		1990Dur/She:635
22	A"	1161		1990Dur/She:635
23	A"	903		1990Dur/She:635
24	A"	765		1990Dur/She:635
25	A"	203		1990Dur/She:635
26	A"	120		1990Dur/She:635
27	A"	112		1990Dur/She:635

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNO	1.215		1	3			1974Riv/Wil:1376
rNO	1.215		1	4			1974Riv/Wil:1376
rNO	1.407		1	2			1974Riv/Wil:1376
rCO	1.430		2	5			1974Riv/Wil:1376
rCC	1.528		5	6			1974Riv/Wil:1376
aONO	111		2	1	3		1974Riv/Wil:1376
aONO	118		2	1	4		1974Riv/Wil:1376
aCON	111		1	2	5		1974Riv/Wil:1376
aCCO	109.47		2	5	6		1974Riv/Wil:1376	!assumed

Bond Type	Count
H-C	5
C-C	1
C-O	1
N-O	1
N=O	2

Atom 1	Atom 2
N1	O2
N1	O3
N1	O4
O2	C5
C5	C6
C5	H7
C5	H8
C6	H9
C6	H10
C6	H11

	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

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^'	C₁	True				3.390	1974Hel/Hel(II/6)	μ_a=3.32± 0.01 μ_b=0.739± 0.03 μ_c=0 μ= 3.39± 0.02	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
1974Riv/Wil:1376	DG Scroggin, JM Riveros, EB Wilson, "Microwave spectrum and rotational isomerism of ethyl nitrate" J. Chem. Phys. 60, 1376, 1974	10.1063/1.1681207
1990Dur/She:635	Durig and Sheehan. Raman Spectra, Vibrational Assignment, Structural Parameters and Ab Initio Calculations for Ethyl Nitrate. J. Raman. Spec. Vol. 21. pgs. 635-644.	10.1002/jrs.1250211003
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C2H5NO3 (Nitric acid, ethyl ester)

Experimental data for C₂H₅NO₃ (Nitric acid, ethyl ester)