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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1,2-Dichlorobutane; Butane, 1,2-dichloro-; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3 | PQBOTZNYFQWRHU-UHFFFAOYSA-N | CC[C@@H](Cl)CCl | 1,2-Dichlorobutane |
State | Conformation |
---|---|
1A | C1 |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | -191.21 | 1.66 | kJ mol-1 | webbook | |
Hfg(0K) | 1.66 | kJ mol-1 | webbook | ||
Entropy (298.15K) | J K-1 mol-1 | ||||
Integrated Heat Capacity (0 to 298.15K) | kJ mol-1 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
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 |
---|---|
H-C | 8 |
C-C | 3 |
C-Cl | 2 |
Atom 1 | Atom 2 |
---|---|
H1 | C8 |
H2 | C4 |
H3 | C4 |
C4 | C7 |
C4 | Cl14 |
H5 | C7 |
Cl6 | C7 |
C7 | C8 |
C8 | C12 |
C8 | H13 |
H9 | C12 |
H10 | C12 |
H11 | C12 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A |
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 | True | C1 | 3 | 5 |
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 | True | C1 | 3 | 5 |
squib | reference | DOI |
---|---|---|
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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cccbdb@nist.gov
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