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Experimental data for C5H10 (Cyclopropane, 1,1-dimethyl-)

22 02 02 11 45
Other names
1,1-Dimethylcyclopropane; Cyclopropane, 1,1-dimethyl-; Gem-Dimethylcyclopropane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C5H10/c1-5(2)3-4-5/h3-4H2,1-2H3 PBIJFSCPEFQXBB-UHFFFAOYSA-N CC1(C)CC1 1,1-Dimethylcyclopropane
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 -8.20   kJ mol-1 TRC
Hfg(0K) enthalpy of formation 20.80   kJ mol-1 TRC
Entropy (298.15K) entropy 307.93   J K-1 mol-1 TRC
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 18.64   kJ mol-1 TRC
Heat Capacity (298.15K) heat capacity 106.37   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 2993   1974sve/kov      
2 A1 2950   1974sve/kov      
3 A1 2982   1974sve/kov      
4 A1 1470   1974sve/kov      
5 A1 1460   1974sve/kov      
6 A1 1385   1974sve/kov      
7 A1 1335   1974sve/kov      
8 A1 1042   1974sve/kov      
9 A1 1007   1974sve/kov      
10 A1 928   1974sve/kov      
11 A1 678   1974sve/kov      
12 A1 356   1974sve/kov      
13 A2 3061   1974sve/kov      
14 A2 2950   1974sve/kov      
15 A2 1465   1974sve/kov      
16 A2 1056   1974sve/kov      
17 A2 1011   1974sve/kov      
18 A2 961   1974sve/kov      
19 A2 326   1974sve/kov      
20 A2            
21 B1 2985   1974sve/kov       B1 and B2 switched
22 B1 2950   1974sve/kov       B1 and B2 switched
23 B1 1465   1974sve/kov       B1 and B2 switched
24 B1 1430   1974sve/kov       B1 and B2 switched
25 B1 1127   1974sve/kov       B1 and B2 switched
26 B1 976   1974sve/kov       B1 and B2 switched
27 B1 830   1974sve/kov       B1 and B2 switched
28 B1 326   1974sve/kov       B1 and B2 switched
29 B1             B1 and B2 switched
30 B2 3075   1974sve/kov       B1 and B2 switched
31 B2 2950   1974sve/kov       B1 and B2 switched
32 B2 2890   1974sve/kov       B1 and B2 switched
33 B2 1465   1974sve/kov       B1 and B2 switched
34 B2 1380   1974sve/kov       B1 and B2 switched
35 B2 1310   1974sve/kov       B1 and B2 switched
36 B2 970   1974sve/kov       B1 and B2 switched
37 B2 842   1974sve/kov       B1 and B2 switched
38 B2 766   1974sve/kov       B1 and B2 switched
39 B2 392   1974sve/kov       B1 and B2 switched

vibrational zero-point energy: 28772.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C5H10 (Cyclopropane, 1,1-dimethyl-).
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
0.20465 0.17357 0.12711 NISThydrocarbon

Calculated rotational constants for C5H10 (Cyclopropane, 1,1-dimethyl-).
Product of moments of inertia moments of inertia
1061066amu3Å6   4.858592648895E-114gm3 cm6
Geometric Data
picture of Cyclopropane, 1,1-dimethyl-

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
rCH 1.095   4 10 1987Kuchitsu(II/15) !assumed, on C's outside of ring
rCH 1.080   2 6 1987Kuchitsu(II/15) in ring
rCC 1.514   1 4 1987Kuchitsu(II/15) to C outside ring
rCC 1.520   1 2 1987Kuchitsu(II/15) !assumed, ring bonds
aHCH 116.2 6 2 7 1987Kuchitsu(II/15) !assumed, in ring
aCCC 115.6 4 1 5 1987Kuchitsu(II/15) uses out of ring C

These cartesians were determined using some assumed coordinate values. Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C5H10 (Cyclopropane, 1,1-dimethyl-).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
C-C 5

Connectivity
Atom 1 Atom 2
C1 C2
C1 C3
C1 C4
C1 C5
C2 C3
C2 H6
C2 H7
C3 H8
C3 H9
C4 H10
C4 H13
C4 H14
C5 H11
C5 H12
C5 H15
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
8.980 0.050 9.800   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     0.142 0.142 NISThydrocarbon   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 C5H10 (Cyclopropane, 1,1-dimethyl-).
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 C5H10 (Cyclopropane, 1,1-dimethyl-).
References
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squib reference DOI
1974sve/kov L.M. Sverdlov, M. A. Kovner, E. P. Krainov, "Vibrational Spectra of Polyatomic Molecules" Wiley, New York 1974  
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.  
NISThydrocarbon NIST Hydrocarbon spectral database (http://www.physics.nist.gov/PhysRefData/MolSpec/Hydro/index.html) 10.18434/T4PC70
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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