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Experimental data for C3H8 (Propane)

22 02 02 11 45
Other names
Dimethylmethane; Freon 290; Liquefied petroleum gas; Lpg; n-Propane; Propane; Propyl hydride; R 290;
INChI INChIKey SMILES IUPAC name
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 ATUOYWHBWRKTHZ-UHFFFAOYSA-N CCC Propane
State Conformation
1A1 C2V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -104.70 0.50 kJ mol-1 TRC
Hfg(0K) enthalpy of formation -82.40 0.50 kJ mol-1 TRC
Entropy (298.15K) entropy 270.31   J K-1 mol-1 TRC
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 14.74   kJ mol-1 TRC
Heat Capacity (298.15K) heat capacity 73.60   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
1 A1 2977   Shim       CH3 d-stretch
2 A1 2962   Shim       CH3 s-stretch
3 A1 2887   Shim       CH3 s-stretch
4 A1 1476   Shim       CH3 d-deform
5 A1 1462   Shim       CH2 sciss
6 A1 1392   Shim       CH3 s-deform
7 A1 1158   Shim       CH3 rock
8 A1 869   Shim       CC stretch
9 A1 369   Shim       CCC bend
10 A2 2967   Shim       CH3 d-stretch
11 A2 1451   Shim       CH3 d-deform
12 A2 1278   Shim       CH2 twist
13 A2 940   Shim       CH3 rock
14 A2 216   Shim       torsion
15 B1 2973   Shim       B1 & B2 switched CH3 d-stretch
16 B1 2968   Shim       B1 & B2 switched CH2 a-stretch
17 B1 1472   Shim       B1 & B2 switched CH3 d-deform
18 B1 1192   Shim       B1 & B2 switched CH3 rock
19 B1 748   Shim       B1 & B2 switched CH2 rock
20 B1 268   Shim       B1 & B2 switched torsion
21 B2 2968   Shim       B1 & B2 switched CH3 d-stretch
22 B2 2887   Shim       B1 & B2 switched CH3 s-stretch
23 B2 1464   Shim       B1 & B2 switched CH3 d-deform
24 B2 1378   Shim       B1 & B2 switched CH3 s-deform
25 B2 1338   Shim       B1 & B2 switched CH2 wag
26 B2 1054   Shim       B1 & B2 switched CC stretch
27 B2 922   Shim       B1 & B2 switched CH3 rock

vibrational zero-point energy: 22018.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C3H8 (Propane).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.97425 0.28173 0.24881 1960Lide:1514

Calculated rotational constants for C3H8 (Propane).
Product of moments of inertia moments of inertia
70149.45amu3Å6   3.21212345901469E-115gm3 cm6
Geometric Data
picture of Propane

Point Group C2v


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
rCC 1.526   1 2 1976Hellwege(II/7)
rCH 1.096   1 4 1976Hellwege(II/7) center C
rCH 1.089   2 6 1976Hellwege(II/7)
rCH 1.094   2 8 1976Hellwege(II/7)
aCCC 112.4 2 1 3 1976Hellwege(II/7)
aHCH 106.1 4 1 5 1976Hellwege(II/7) center C
aHCH 107.3 6 2 8 1976Hellwege(II/7)
aHCH 108.1 8 2 9 1976Hellwege(II/7)
aHCC 111.8 1 2 6 1976Hellwege(II/7) to the end
aHCC 110.6 1 2 8 1976Hellwege(II/7) to the end
aHCC 109.54 2 1 4 1976Hellwege(II/7) by symmetry

Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.5863 -0.0000
C2 -1.2681 -0.2626 0.0000
C3 1.2681 -0.2626 -0.0000
H4 0.0000 1.2449 0.8760
H5 -0.0003 1.2453 -0.8758
H6 -2.1576 0.3742 0.0000
H7 2.1576 0.3743 -0.0000
H8 -1.3271 -0.9014 0.8800
H9 -1.3271 -0.9014 -0.8800
H10 1.3271 -0.9014 -0.8800
H11 1.3272 -0.9014 0.8800

Atom - Atom Distances bond lengths
Distances in Å
  C1 C2 C3 H4 H5 H6 H7 H8 H9 H10 H11
C1   1.52601.52601.09601.09602.16802.16802.17922.17922.17922.1792
C2 1.5260   2.53622.15602.15601.09403.48441.08901.08902.81382.8138
C3 1.52602.5362   2.15602.15633.48441.09402.81382.81381.08901.0890
H4 1.09602.15602.1560   1.75182.48612.48612.52353.07433.07432.5235
H5 1.09602.15602.15631.7518   2.48592.48643.07432.52372.52403.0746
H6 2.16801.09403.48442.48612.4859   4.31521.75821.75823.81383.8138
H7 2.16803.48441.09402.48612.48644.3152   3.81383.81381.75821.7582
H8 2.17921.08902.81382.52353.07431.75823.8138   1.76003.18472.6543
H9 2.17921.08902.81383.07432.52371.75823.81381.7600   2.65433.1847
H10 2.17922.81381.08903.07432.52403.81381.75823.18472.6543   1.7600
H11 2.17922.81381.08902.52353.07463.81381.75822.65433.18471.7600  

Calculated geometries for C3H8 (Propane).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 110.600 C1 C2 H8 111.800
C1 C2 H9 111.800 C1 C3 H7 110.600
C1 C3 H10 111.800 C1 C3 H11 111.800
C2 C1 C3 112.400 C2 C1 H4 109.530
C2 C1 H5 109.530 C3 C1 H4 109.530
C3 C1 H5 109.554 H4 C1 H5 106.100
H6 C2 H8 107.300 H6 C2 H9 107.300
H7 C3 H10 107.300 H7 C3 H11 107.300
H8 C2 H9 107.816 H10 C3 H11 107.817

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 8
C-C 2

Connectivity
Atom 1 Atom 2
C1 C2
C1 C3
C1 H4
C1 H5
C2 H6
C2 H8
C2 H9
C3 H7
C3 H10
C3 H11
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.940 0.050 11.510   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 1A1 C2v True   0.084   0.084 NSRDS-NBS10 μb = 0.0841± 0.001 MW C2v 1 2
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 C3H8 (Propane).
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 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for C3H8 (Propane).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
5.921   1997Oln/Can:59

Calculated electric dipole polarizability for C3H8 (Propane).

References
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squib reference DOI
1960Lide:1514 DR Lide "MICROWAVE SPECTRUM, STRUCTURE, AND DIPOLE MOMENT OF PROPANE" J. Chem. Phys. 33(5) 1514-1518, 1960 10.1063/1.1731434
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.  
1997Oln/Can:59 TN Olney, NM Cann, G Cooper, CE Brion, Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules, Chem. Phys. 223 (1997) 59-98 10.1016/S0301-0104(97)00145-6
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
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu 10.6028/NBS.NSRDS.39
TRC Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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