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Experimental data for C10H16 (adamantane)

22 02 02 11 45
Other names
Tricyclo[3.3.1.1(3,7)]decane; adamantane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+ ORILYTVJVMAKLC-YNFQOJQRSA-N C1(C2)CC3CC(CC2C3)C1 adamantane
State Conformation
1A1 TD
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 -134.40 2.30 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   2.30 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     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
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1 2950   1995Bis/Bar:1643      
2 A1 2913   1995Bis/Bar:1643      
3 A1 1472   1995Bis/Bar:1643      
5 A1 756   1995Bis/Bar:1643      
7 E 2900   1995Bis/Bar:1643      
8 E 1439   1995Bis/Bar:1643      
9 E 1370   1995Bis/Bar:1643      
10 E 1217   1995Bis/Bar:1643      
11 E 953   1995Bis/Bar:1643      
12 E 402   1995Bis/Bar:1643      
20 T2 2944   1995Bis/Bar:1643      
21 T2 2910   1995Bis/Bar:1643      
22 T2 2849   1995Bis/Bar:1643      
23 T2 1455   1995Bis/Bar:1643      
24 T2 1359   1995Bis/Bar:1643      
25 T2 1310   1995Bis/Bar:1643      
26 T2 1101   1995Bis/Bar:1643      
27 T2 970   1995Bis/Bar:1643      
28 T2 804   1995Bis/Bar:1643      
29 T2 638   1995Bis/Bar:1643      
30 T2 444   1995Bis/Bar:1643      

Calculated vibrational frequencies for C10H16 (adamantane).
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 C10H16 (adamantane).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of adamantane

Point Group Td


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 1.540 0.000 1 5 1995Bis/Bar:1643
rCH 1.093 0.000 1 11 1995Bis/Bar:1643

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C10H16 (adamantane).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 12
H-C 16

Connectivity
Atom 1 Atom 2
C1 C5
C1 C7
C1 C9
C1 H11
C2 C5
C2 C8
C2 C10
C2 H12
C3 C6
C3 C7
C3 C10
C3 H13
C4 C6
C4 C8
C4 C9
C4 H14
C5 H23
C5 H24
C6 H25
C6 H26
C7 H19
C7 H20
C8 H21
C8 H22
C9 H15
C9 H16
C10 H17
C10 H18
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
9.250 0.040     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 Td True           Td 0 0
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 C10H16 (adamantane).
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 Td True       Td 0 0

Calculated electric quadrupole moments for C10H16 (adamantane).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
15.930 0.296 2015Tha/Wu:144302

Calculated electric dipole polarizability for C10H16 (adamantane).
References
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squib reference DOI
1995Bis/Bar:1643 L Bistricic, G Baranovic, K Mlinaric-Majerski "A vibrational assignment of adamantane and some of its isotopomers. Empirical versus scaled empirical force field" Spectrochimica Acta A 51 (1995) 1643-1664 10.1016/0584-8539(95)01416-R
2015Tha/Wu:144302 AJ Thakkar, T Wu "How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?" J. Chem. Phys. 143, 144302 (2015) 10.1063/1.4932594
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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