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Experimental data for CH3CHCH3+ (Isopropyl cation)

22 02 02 11 45
Other names
iso-C3H7; Isopropyl radical; propyl; propan-2-yl;
INChI INChIKey SMILES IUPAC name
InChI=1S/C3H7/c1-3-2/h3H,1-2H3 HNUALPPJLMYHDK-UHFFFAOYSA-N C[CH]C propan-2-yl
State Conformation
2A C2
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 86.60 2.00 kJ mol-1 1997See/Sla:1709
Hfg(0K) enthalpy of formation   2.00 kJ mol-1 1997See/Sla:1709
Entropy (298.15K) entropy 281.00 5.00 J K-1 mol-1 1997See/Sla:1709
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 15.91   kJ mol-1 TRC
Heat Capacity (298.15K) heat capacity 69.26   J K-1 mol-1 TRC
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 A' 3052   VEEL5       CH stretch
2 A' 3052   VEEL5       CH stretch
3 A' 2920   VEEL5       CH3 stretch
4 A' 2850   VEEL5       CH3 stretch
5 A' 1468   VEEL5       CH3 deform
6 A' 1440   VEEL5       CH3 deform
8 A' 1165   VEEL5       CH3 rock
10 A' 879   VEEL5       CC stretch
12 A' 364   VEEL5       OPLA
14 A" 2920   VEEL5       CH3 stretch
15 A" 2920   VEEL5       CH3 stretch
16 A" 2830   VEEL5       CH3 stretch
19 A" 1388   VEEL5       CH3 deform
20 A" 1378   VEEL5       CH3 deform

Calculated vibrational frequencies for CH3CHCH3+ (Isopropyl cation).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
       

Calculated rotational constants for CH3CHCH3+ (Isopropyl cation).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Isopropyl cation

Point Group Cs


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 CH3CHCH3+ (Isopropyl cation).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 7
C-C 2

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

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
7.370 0.020 7.670 0.020 webbook

Electron Affinity (eV)
Electron Affinity unc. reference
-0.321 0.092 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 2A C2 True           Cs 2 3
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 CH3CHCH3+ (Isopropyl cation).
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 2A C2 True       Cs 2 3

Calculated electric quadrupole moments for CH3CHCH3+ (Isopropyl cation).

References
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squib reference DOI
1997See/Sla:1709 JA Seetula, IR Slagle "Kinetics and thermochemistry of the R + HBR = RH + Br (R= n-C3H7, isoC3H7, n-C4H9, isoC4H9, sec-C4H9 or tert-C4H9" J. Chem. Soc. Faraday Trans. 1997, 93(9), 1709-1719 10.1039/a608224f
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  
VEEL5 M.E. Jacox, Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules, J. Phys. Chem.Ref. Data, Monograph 3 (1994) (updated data in NIST Chemistry Webbook - http://webbook.nist.gov/chemistry/  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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