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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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Benzene, 1,3-dimethyl-; m-Xylene; m-Dimethylbenzene; m-Xylol; 1,3-Dimethylbenzene; 1,3-Xylene; 2,4-Xylene; m-Methyltoluene; meta-Xylene; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 | IVSZLXZYQVIEFR-UHFFFAOYSA-N | CC1=CC(C)=CC=C1 | m-Xylene |
State | Conformation |
---|---|
1A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
17.20 | 0.75 | kJ mol-1 | webbook | |
Hfg(0K) ![]() |
0.75 | kJ mol-1 | webbook | ||
Entropy (298.15K) ![]() |
358.20 | 1.30 | J K-1 mol-1 | webbook | |
Heat Capacity (298.15K) ![]() |
125.80 | 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 Cs
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 | 6 |
C-C | 2 |
H-C | 10 |
Atom 1 | Atom 2 |
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C1 | C2 |
C1 | C6 |
C1 | C7 |
C2 | C3 |
C2 | H9 |
C3 | C4 |
C3 | C8 |
C4 | C5 |
C4 | H10 |
C5 | C6 |
C5 | H11 |
C6 | H12 |
C7 | H13 |
C7 | H14 |
C7 | H15 |
C8 | H16 |
C8 | H17 |
C8 | H18 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A' |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
8.550 | 0.020 | webbook |
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 |
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 |
squib | reference | DOI |
---|---|---|
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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