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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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Methane, dichlorofluoro-; Dichlorofluoromethane; Dichloromonofluoromethane; Freon 21; Genetron 21; Monofluorodichloromethane; R 21; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/CHCl2F/c2-1(3)4/h1H | UMNKXPULIDJLSU-UHFFFAOYSA-N | FC(Cl)Cl | Dichlorofluoromethane |
State | Conformation |
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1A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-283.26 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Entropy (298.15K) ![]() |
293.25 | 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 | A' | 3025 | 2004Alb/Alb:385-394 | CH stretch | |||||
2 | A' | 1312 | CH bend | ||||||
3 | A' | 1079 | CF stretch | ||||||
4 | A' | 744 | CCl2 s-str | ||||||
5 | A' | 458 | CF ip bend | ||||||
6 | A' | 277 | CCl2 scissors | ||||||
7 | A" | 1239 | CH oop bend | ||||||
8 | A" | 807 | CCl2 a-str | ||||||
9 | A" | 367 | CF oop bend |
A | B | C | reference | comment |
---|
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 |
---|---|
H-C | 1 |
C-F | 1 |
C-Cl | 2 |
Atom 1 | Atom 2 |
---|---|
C1 | H2 |
C1 | F3 |
C1 | Cl4 |
C1 | Cl5 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A' |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
11.750 | 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 | 1.290 | NSRDS-NBS10 | DT | 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 |
alpha | unc. | Reference |
---|---|---|
6.611 | 1998Gus/Rui:163 |
squib | reference | DOI |
---|---|---|
1998Gus/Rui:163 | M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 | 10.1016/S0022-2860(97)00292-5 |
2004Alb/Alb:385-394 | S Albert, KK Albert, M Quack "Rovibrational analysis of the n4 and n5 + n9 bands of CHCl2F" J. Mol. Struct. 695–696 (2004) 385–394 | 10.1016/j.molstruc.2003.12.047 |
NSRDS-NBS10 | R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 | 10.6028/NBS.NSRDS.10 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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