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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 |
|---|
| Propane, 1,1-dichloro-; Propylidene chloride; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C3H6Cl2/c1-2-3(4)5/h3H,2H2,1H3 | CCC(Cl)Cl |
| State | Conformation |
|---|---|
| 1A | C1 gauche |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
18.30 | 0.18 | kJ mol-1 | TRC | |
Hfg(0K) ![]() |
0.18 | kJ mol-1 | TRC |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | A | 3006 | 1993Moh/Sti:111-140 | 1 | |||||
| 2 | A | 2993 | 17 | ||||||
| 3 | A | 2981 | 2 | ||||||
| 4 | A | 2960 | 18 | ||||||
| 5 | A | 2933 | 3 | ||||||
| 6 | A | ||||||||
| 7 | A | 1469 | 5 | ||||||
| 8 | A | 1457 | 19 | ||||||
| 9 | A | 1444 | 6 | ||||||
| 10 | A | 1387 | 7 | ||||||
| 11 | A | 1348 | 8 | ||||||
| 12 | A | 1285 | 20 | ||||||
| 13 | A | 1230 | 9 | ||||||
| 14 | A | 1224 | 21 | ||||||
| 15 | A | 1110 | 10 | ||||||
| 16 | A | 1110 | 22 | ||||||
| 17 | A | 1038 | 11 | ||||||
| 18 | A | 912 | 12 | ||||||
| 19 | A | 815 | 23 | ||||||
| 20 | A | 758 | 24 | ||||||
| 21 | A | 661 | 13 | ||||||
| 22 | A | 393 | 14 | ||||||
| 23 | A | 383 | 16 | ||||||
| 24 | A | 271 | 15 | ||||||
| 25 | A | 219 | 26 | ||||||
| 26 | A | 214 | 25 | ||||||
| 27 | A | 120 | 27 | ||||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group C1
| 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 | 2 |
| H-C | 6 |
| C-Cl | 2 |
| Atom 1 | Atom 2 |
|---|---|
| C1 | C2 |
| C1 | Cl4 |
| C1 | Cl5 |
| C1 | H6 |
| C2 | C3 |
| C2 | H7 |
| C2 | H8 |
| C3 | H9 |
| C3 | H10 |
| C3 | H11 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1A | C1 gauche | True | C1 | 3 | 5 | ||||||
| 1 | 2 | 1A' | CS trans | ||||||||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A | C1 gauche | True | C1 | 3 | 5 | |||||
| 1 | 2 | 1A' | CS trans | |||||||||
| squib | reference | DOI |
|---|---|---|
| TRC | Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994 |
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