CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-465.76	0.50	kJ mol^-1	webbook
Hfg(0K)		0.50	kJ mol^-1	webbook
Entropy (298.15K)	284.90	3.40	J K^-1 mol^-1	webbook
Integrated Heat Capacity (0 to 298.15K)	15.02		kJ mol^-1	1992Dor:121
Heat Capacity (298.15K)	81.90	3.50	J K^-1 mol^-1	webbook

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	A₁	3020		2005Moh:179
2	A₁	2855
3	A₁	1477
4	A₁	1168
5	A₁	970
6	A₁	749
7	A₁	476
8	A₂
9	A₂	1255
10	A₂
11	E	3020
12	E	2855
13	E	1477
14	E	1412
15	E	1309
16	E	1168
17	E	1068
18	E	935
19	E	524
20	E	307

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.421		1	4			1976Hellwege(II/7)
aOCO	112		4	1	5		1976Hellwege(II/7)
aCOC	109.5		1	5	3		1976Hellwege(II/7)

Bond Type	Count
H-C	6
C-O	6

Atom 1	Atom 2
C1	O4
C1	O5
C1	H7
C1	H8
C2	O4
C2	O6
C2	H9
C2	H10
C3	O5
C3	O6
C3	H11
C3	H12

	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
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	¹A₁	C₁	True				2.080	NSRDS-NBS10	MW	C_3v	1	1

squib	reference	DOI
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
1992Dor:121	OV Dorofeeva "Ideal gas thermodynamic properties of oxygen heterocyclic compounds. Part 2. Six-membered, seven-membered and eight-membered rings" Thermochimica Acta 200 (1992) 121-150	10.1016/0040-6031(92)85111-8
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
2005Moh:179	TA Mohamed "Some periodic trends, molecular structure, normal coordinate analysis of 1,3,5,-trioxane, -trithiane and -triselenane: computational and vibrational studies" Journal of Molecular Structure: THEOCHEM 713 (2005) 179-192	10.1016/j.theochem.2004.10.020
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C3H6O3 (1,3,5-Trioxane)

Experimental data for C₃H₆O₃ (1,3,5-Trioxane)