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Experimental data for C60 (Buckminsterfullerene)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59 XMWRBQBLMFGWIX-UHFFFAOYSA-N C1(C2=C34)=C5C6=C7C(C8=C9C%10=C%11C(C%12=C%13%14)=C%15%16)=C%11C%15=C6C1=C%17C%16=C%13C(C%18=C%19C%14=C%20C%12=C%10C(C%21=C%20C(C%22=C%21%23)=C%19%24)=C9C%25=C%23C%26=C%27C%22=C%28C%24=C%29%18)=C%17C2=C%29C4=C%28C%27=C%30C3=C5C%31=C%30C%26=C%25C8=C7%31
State Conformation
1AG IH
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 2530.00 13.00 kJ mol-1 2000Dik/Kab:95-104
Hfg(0K) enthalpy of formation   13.00 kJ mol-1 2000Dik/Kab:95-104
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 Ag 1470   2000Cho/Ker:102-112      
2 Ag 498          
3 Au 1078          
4 T1g 1290          
5 T1g 904          
6 T1g 565          
7 T1u 1433          
8 T1u 1180          
9 T1u 577          
10 T1u 526          
11 T2g 1340          
12 T2g 831          
13 T2g 668          
14 T2g 614          
15 T2u 1524          
16 T2u 1142          
17 T2u 955          
18 T2u 716          
19 T2u 340          
20 Gg 1497          
21 Gg 1348          
22 Gg 1040          
23 Gg 758          
24 Gg 592          
25 Gg 485          
26 Gu 1429          
27 Gu 1315          
28 Gu 970          
29 Gu 797          
30 Gu 707          
31 Gu 354          
32 Hg 1576          
33 Hg 1427          
34 Hg 1251          
35 Hg 1101          
36 Hg 775          
37 Hg 711          
38 Hg 431          
39 Hg 267          
40 Hu 1567          
41 Hu 1343          
42 Hu 1214          
43 Hu 737          
44 Hu 694          
45 Hu 535          
46 Hu 403          

vibrational zero-point energy: 81094.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C60 (Buckminsterfullerene).
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 C60 (Buckminsterfullerene).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Buckminsterfullerene

Point Group Ih


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 C60 (Buckminsterfullerene).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 60
C=C 30

Connectivity
Atom 1 Atom 2
C1 C2
C1 C5
C1 C58
C2 C3
C2 C15
C3 C4
C3 C12
C4 C5
C4 C9
C5 C6
C6 C7
C6 C60
C7 C8
C7 C29
C8 C9
C8 C26
C9 C10
C10 C11
C10 C25
C11 C12
C11 C22
C12 C13
C13 C14
C13 C21
C14 C15
C14 C18
C15 C16
C16 C17
C16 C57
C17 C18
C17 C43
C18 C19
C19 C20
C19 C41
C20 C21
C20 C39
C21 C22
C22 C23
C23 C24
C23 C38
C24 C25
C24 C36
C25 C26
C26 C27
C27 C28
C27 C35
C28 C29
C28 C33
C29 C30
C30 C31
C30 C60
C31 C32
C31 C54
C32 C33
C32 C52
C33 C34
C34 C35
C34 C50
C35 C36
C36 C37
C37 C38
C37 C49
C38 C39
C39 C40
C40 C41
C40 C48
C41 C42
C42 C43
C42 C46
C43 C44
C44 C45
C44 C56
C45 C46
C45 C53
C46 C47
C47 C48
C47 C51
C48 C49
C49 C50
C50 C51
C51 C52
C52 C53
C53 C54
C54 C55
C55 C56
C55 C59
C56 C57
C57 C58
C58 C59
C59 C60
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1AG

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
7.570 0.010     1992Yoo/Rus:911

Electron Affinity (eV)
Electron Affinity unc. reference
2.684 0.001 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 1AG Ih True           Ih 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 C60 (Buckminsterfullerene).
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 1AG Ih True       Ih 0 0

Calculated electric quadrupole moments for C60 (Buckminsterfullerene).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
79.000 4.001 2000Bal/Bon:5732

Calculated electric dipole polarizability for C60 (Buckminsterfullerene).
References
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squib reference DOI
1992Yoo/Rus:911 RK Yoo, B Ruscic, J Berkowitz "Vacuum ultraviolet photoionization mass spectrometric study of C60" J. Chem. Phys. 96, 911 (1992) 10.1063/1.462112
2000Bal/Bon:5732 A Ballard, K Bonin, J Louderback "Absolute Measurement of the optical polarizability of C60" J. Chem. Phys. 113, 5732 (2000) 10.1063/1.1290472
2000Cho/Ker:102-112 CH Choi, M Kertesz, L Mihaly "Vibrational Assignement of All 46 Fundamentals of C60 and C60 6-: Scaled Quantum Mechanical Results Performed in Redundant Internal Coordinates and Compared to Experiments" J. Phys. Chem. A 2000, 104, 102-112 10.1021/jp991420h
2000Dik/Kab:95-104 VV Diky, GJ Kabo "Thermodynamic properties of C60 and C70 fullerenes" Russ. Chem. Rev. 69(2) 95-104 10.1070/RC2000v069n02ABEH000535
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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