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Experimental data for C3H5OH (Cyclopropanol)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2 YOXHCYXIAVIFCZ-UHFFFAOYSA-N OC1CC1
State Conformation
1A C1
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Heat Capacity (298.15K) heat capacity 75.20   J K-1 mol-1 webbook
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
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for C3H5OH (Cyclopropanol).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.55588 0.23054 0.19864 1978Mac/Nor:1365

Calculated rotational constants for C3H5OH (Cyclopropanol).
Product of moments of inertia moments of inertia
188193.1amu3Å6   8.61730978421062E-115gm3 cm6
Geometric Data
picture of Cyclopropanol

Point Group C1


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C3H5OH (Cyclopropanol).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 3
H-C 5
C-O 1
H-O 1

Connectivity
Atom 1 Atom 2
C1 C2
C1 C3
C1 O4
C1 H5
C2 C3
C2 H6
C2 H7
C3 H8
C3 H9
O4 H10
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.100       webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A C1 True 0.480 1.120 0.810 1.460 1978Mac/Nor:1365 ± 0.2 D 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 C3H5OH (Cyclopropanol).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A C1 True       C1 3 5

Calculated electric quadrupole moments for C3H5OH (Cyclopropanol).

References
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squib reference DOI
1978Mac/Nor:1365 JN MacDonald, D Norbury, J Sheridan "Microwave Spectrum, Dipole Moment and Internal Rotation Potential Function of gauche-Cyclopropanol" J CHEM SOC-FARADAY TRANS II 74, 1365-1375, 7, 1978 10.1039/f29787401365
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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