Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Other names |
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Avlothane; Distokal; Hexachlorethane; Mottenhexe; Perchloroethane; Phenohep; Ethane hexachloride; 1,1,1,2,2,2-Hexachloroethane; Hexachlor-aethan; NA 9037; Distopan; Egitol; Falkitol; Fasciolin; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8 | VHHHONWQHHHLTI-UHFFFAOYSA-N | ClC(Cl)(Cl)C(Cl)(Cl)Cl | Perchloroethane |
State | Conformation |
---|---|
1A1g | D3D |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | -148.20 | 5.70 | kJ mol-1 | webbook | |
Hfg(0K) | 5.70 | kJ mol-1 | webbook | ||
Entropy (298.15K) | 397.84 | 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 | ||||
1 | A1g | 975 | webbook | ||||||
2 | A1g | 431 | |||||||
3 | A1g | 170 | |||||||
4 | A1u | 61 | |||||||
5 | A2u | 675 | |||||||
6 | A2u | 372 | |||||||
7 | Eg | 859 | |||||||
8 | Eg | 340 | |||||||
9 | Eg | 223 | |||||||
10 | Eu | 778 | |||||||
11 | Eu | 271 | |||||||
12 | Eu | 169 |
A | B | C | reference | comment |
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Product of moments of inertia | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group D3d
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 |
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C-C | 1 |
C-Cl | 6 |
Atom 1 | Atom 2 |
---|---|
C1 | C2 |
C1 | Cl3 |
C1 | Cl4 |
C1 | Cl5 |
C2 | Cl6 |
C2 | Cl7 |
C2 | Cl8 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1g |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A1g | D3d | True | D3d | 0 | 1 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A1g | D3d | True | D3d | 0 | 1 |
squib | reference | DOI |
---|---|---|
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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