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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
Other names |
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n-Octane; n-C8H18; Oktan; Oktanen; Ottani; Octane; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 | TVMXDCGIABBOFY-UHFFFAOYSA-N | CCCCCCCC | Octane |
State | Conformation |
---|---|
1AG | C2H |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-208.40 | 0.67 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
0.67 | kJ mol-1 | webbook | ||
Entropy (298.15K) ![]() |
467.06 | 0.92 | J K-1 mol-1 | webbook | |
Heat Capacity (298.15K) ![]() |
187.80 | 0.40 | J K-1 mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
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Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group C2h
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
---|
Bond descriptions
Bond Type | Count |
---|---|
C-C | 7 |
H-C | 18 |
Atom 1 | Atom 2 |
---|---|
C1 | C2 |
C1 | C3 |
C1 | H9 |
C1 | H10 |
C2 | C4 |
C2 | H11 |
C2 | H12 |
C3 | C5 |
C3 | H13 |
C3 | H14 |
C4 | C6 |
C4 | H15 |
C4 | H16 |
C5 | C7 |
C5 | H17 |
C5 | H18 |
C6 | C8 |
C6 | H19 |
C6 | H20 |
C7 | H21 |
C7 | H22 |
C7 | H23 |
C8 | H24 |
C8 | H25 |
C8 | H26 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1AG |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
9.800 | 0.150 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1AG | C2h | True | C2h | 0 | 3 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1AG | C2h | True | C2h | 0 | 3 |
alpha | unc. | Reference |
---|---|---|
15.239 | 1998Gus/Rui:163 |
squib | reference | DOI |
---|---|---|
1998Gus/Rui:163 | M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 | 10.1016/S0022-2860(97)00292-5 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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