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Experimental data for C8H16 (cyclooctane)

22 02 02 11 45
Other names
ciclooctane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2 WJTCGQSWYFHTAC-UHFFFAOYSA-N C1CCCCCCC1 cyclooctane
State Conformation
1A' CS
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 -126.10 1.60 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.60 kJ mol-1 webbook
Entropy (298.15K) entropy 366.80 1.30 J K-1 mol-1 webbook
Heat Capacity (298.15K) heat capacity 146.20 5.00 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 A' 2933   1981Pak/Rou:2476       1
2 A' 2921           2
3 A'             3
4 A' 2915           6
5 A' 2908           8
6 A' 2885           9
7 A' 2880           11
8 A' 2872           12
9 A' 2867           14
10 A' 2853           16
11 A' 1453           19
12 A'             21
13 A'             23
14 A'             24
15 A'             26
16 A'             27
17 A' 1364           30
18 A'             32
19 A' 1291           34
20 A' 1260           35
21 A' 1217           38
22 A' 1135           41
23 A'             44
24 A' 1046           45
25 A' 956           47
26 A' 930           49
27 A' 854           51
28 A' 799           52
29 A' 725           54
30 A' 691           56
31 A' 667           57
32 A' 514           59
33 A' 475           60
34 A' 367           61
35 A' 255           64
36 A' 220           65
37 A"             5
38 A" 2914           7
39 A"             10
40 A"             13
41 A" 2859           15
42 A"             4
43 A" 1483           17
44 A" 1472           18
45 A" 1442           20
46 A"             22
47 A"             25
48 A"             28
49 A"             29
50 A" 1360           31
51 A" 1297           33
52 A" 1255           36
53 A" 1230           37
54 A" 1175           39
55 A" 1137           40
56 A" 1110           42
57 A" 1088           43
58 A" 988           46
59 A"             48
60 A" 862           50
61 A" 768           53
62 A"             55
63 A" 540           58
64 A" 317           62
65 A" 295           63
66 A" 125           66

vibrational zero-point energy: 32985.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C8H16 (cyclooctane).
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

Calculated rotational constants for C8H16 (cyclooctane).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of cyclooctane

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 C8H16 (cyclooctane).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 16
C-C 8

Connectivity
Atom 1 Atom 2
C1 C2
C1 C3
C1 H9
C1 H14
C2 C4
C2 H10
C2 H12
C3 C5
C3 H11
C3 H13
C4 C6
C4 H15
C4 H17
C5 C7
C5 H16
C5 H18
C6 C8
C6 H19
C6 H21
C7 C8
C7 H20
C7 H22
C8 H23
C8 H24
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.750 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 1A' Cs 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 C8H16 (cyclooctane).
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 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for C8H16 (cyclooctane).
References
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squib reference DOI
1981Pak/Rou:2476 PW Pakes, TC Rounds, HL Strauss "Vibrational Spectra and Potential Functions of Cyclooctane and Some Related Oxocanes" J. Phys. Chem. 1981, 85, 2476-2483 10.1021/j150617a014
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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