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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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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 |
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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 |
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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) |
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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 |
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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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