CCCBDB listing of experimental data page 2

Experimental data for C₃H₈O₂ (1,3-Propanediol)

Other names
1,3-Dihydroxypropane; 1,3-Propanediol; 1,3-Propylene glycol; 1,3-Propylenediol; 2-(Hydroxymethyl)ethanol; β-Propylene glycol; ω-Propanediol; 2-Deoxyglycerol; NSC 65426; PG; Propane-1,3-diol; Propanediol-(1,3)-(1,3-propylene glycol); Propylene glycol; Trimethylene Glycol; beta-Propylene glycol; omega-Propanediol;

Other names

1,3-Dihydroxypropane; 1,3-Propanediol; 1,3-Propylene glycol; 1,3-Propylenediol; 2-(Hydroxymethyl)ethanol; β-Propylene glycol; ω-Propanediol; 2-Deoxyglycerol; NSC 65426; PG; Propane-1,3-diol; Propanediol-(1,3)-(1,3-propylene glycol); Propylene glycol; Trimethylene Glycol; beta-Propylene glycol; omega-Propanediol;

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2	YPFDHNVEDLHUCE-UHFFFAOYSA-N	OCCCO	Propane-1,3-diol

INChI

INChIKey

SMILES

IUPAC name

InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

YPFDHNVEDLHUCE-UHFFFAOYSA-N

OCCCO

Propane-1,3-diol

State	Conformation
¹A	C1

State

Conformation

¹A

Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-392.04	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

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1) vibrations

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description

Calculated vibrational frequencies for C₃H₈O₂ (1,3-Propanediol).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.

Rotational Constants (cm^-1)

See section I.F.4 to change rotational constant units

A	B	C	reference	comment

Calculated rotational constants for C₃H₈O₂ (1,3-Propanediol).

Product of moments of inertia
	amu³Å⁶		0	gm³ cm⁶

Geometric Data
picture of 1,3-Propanediol

Point Group C₁

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.514		1	2			1987Kuchitsu(II/15)
rCO	1.410		2	6			1987Kuchitsu(II/15)
rCH	1.140		1	4			1987Kuchitsu(II/15)
rOH	0.980		6	8			1987Kuchitsu(II/15)	non H bonded H
aCCC	112		2	1	3		1987Kuchitsu(II/15)
aCCO	108		1	3	7		1987Kuchitsu(II/15)	to O with H that hydrogen bonds to other O
aCCO	112		1	2	6		1987Kuchitsu(II/15)	to O receiving the H bond
aHOC	109		3	7	9		1987Kuchitsu(II/15)	O has H that hydrogen bonds
aHOC	97		2	6	8		1987Kuchitsu(II/15)
aHCC	109		1	2	10		1987Kuchitsu(II/15)
dOCCC	68		2	1	3	7	1987Kuchitsu(II/15)	O has H that hydrogen bonds
dOCCC	61		3	1	2	6	1987Kuchitsu(II/15)	O that receives hydrogen bond
dCCOH	46		1	3	7	9	1987Kuchitsu(II/15)	O with hydrogen bonding H
dCCOH	180		1	2	6	8	1987Kuchitsu(II/15)	O w/o hydrogen bonding H

Cartesians

Atom	x (Å)	y (Å)	z (Å)
C1	-0.4040	1.1647	0.0128
C2	-1.3687	-0.0019	-0.0138
C3	1.0393	0.7076	-0.0018
H4	-0.5895	1.7783	0.9555
H5	-0.5937	1.8240	-0.8977
O6	-0.6128	-1.1917	-0.0448
O7	1.1479	-0.6978	-0.0367
H8	0.1470	-1.1288	0.6626
H9	2.0963	-0.9444	-0.0449
H10	-2.0271	0.0398	0.9159
H11	-2.0314	0.0855	-0.9372
H12	1.5614	1.0971	0.9337
H13	1.5572	1.1427	-0.9194

Atom - Atom Distances bond lengths

Distances in Å

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5140	1.5140	1.1400	1.1400	2.3664	2.4248	2.4466	3.2716	2.1716	2.1716	2.1715	2.1716
C2	1.5140		2.5103	2.1716	2.1716	1.4100	2.6111	2.0061	3.5910	1.1400	1.1400	3.2697	3.2697
C3	1.5140	2.5103		2.1716	2.1716	2.5177	1.4100	2.1470	1.9617	3.2697	3.2697	1.1400	1.1400
H4	1.1400	2.1716	2.1716		1.8537	3.1340	3.1834	3.0132	3.9532	2.2563	2.9201	2.2563	2.9201
H5	1.1400	2.1716	2.1716	1.8537		3.1340	3.1834	3.4208	3.9532	2.9201	2.2563	2.9201	2.2563
O6	2.3664	1.4100	2.5177	3.1340	3.1340		1.8287	1.0400	2.7204	2.1071	2.1071	3.3051	3.3051
O7	2.4248	2.6111	1.4100	3.1834	3.1834	1.8287		1.2948	0.9800	3.3959	3.3959	2.0819	2.0819
H8	2.4466	2.0061	2.1470	3.0132	3.4208	1.0400	1.2948		2.0819	2.4812	2.9629	2.6512	3.1066
H9	3.2716	3.5910	1.9617	3.9532	3.9532	2.7204	0.9800	2.0819		4.3468	4.3468	2.3263	2.3263
H10	2.1716	1.1400	3.2697	2.2563	2.9201	2.1071	3.3959	2.4812	4.3468		1.8537	3.7411	4.1752
H11	2.1716	1.1400	3.2697	2.9201	2.2563	2.1071	3.3959	2.9629	4.3468	1.8537		4.1752	3.7411
H12	2.1715	3.2697	1.1400	2.2563	2.9201	3.3051	2.0819	2.6512	2.3263	3.7411	4.1752		1.8537
H13	2.1716	3.2697	1.1400	2.9201	2.2563	3.3051	2.0819	3.1066	2.3263	4.1752	3.7411	1.8537

Calculated geometries for C₃H₈O₂ (1,3-Propanediol).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.000	C1	C2	H10	109.000
C1	C2	H11	109.000	C1	C3	O7	112.000
C1	C3	H12	109.000	C1	C3	H13	109.000
C2	C1	C3	112.000	C2	C1	H4	109.000
C2	C1	H5	109.000	C2	O6	H8	109.000
C3	C1	H4	109.000	C3	C1	H5	109.000
C3	O7	H9	109.000	H4	C1	H5	108.788
O6	C2	H10	111.005	O6	C2	H11	111.005
O7	C3	H12	109.000	O7	C3	H13	109.000
H10	C2	H11	108.788	H12	C3	H13	108.788

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
H-C	6
H-O	2
C-C	2
C-O	2

Connectivity

Atom 1	Atom 2
C1	C2
C1	C3
C1	H4
C1	H5
C2	O6
C2	H10
C2	H11
C3	O7
C3	H12
C3	H13
O6	H8
O7	H9

Electronic energy levels (cm^-1)

Energy (cm^-1)	Degeneracy	reference	description
0	1		¹A

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole

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							C₁	3	5
1	2	¹A	C₁	False							C₁	3	5

Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C₃H₈O₂ (1,3-Propanediol).
Electric quadrupole moment

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₁	True						C₁	3	5
1	2	¹A	C₁	False						C₁	3	5

Calculated electric quadrupole moments for C₃H₈O₂ (1,3-Propanediol).

References
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squib	reference	DOI
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for C3H8O2 (1,3-Propanediol)

Experimental data for C₃H₈O₂ (1,3-Propanediol)