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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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Algofrene Type 2; Arcton 12; Arcton 6; Chlorofluoromethane (CCl2F2); Dichlorodifluoromethane; Difluorodichloromethane; Dwuchlorodwufluorometan; Electro-CF 12; Eskimon 12; F 12; FC 12; Fluorocarbon 12; Freon 12; Freon F-12; Frigen 12; Genetron 12; Halon; Halon 122; Isceon 122; Isotron 12; Kaiser chemicals 12; Ledon 12; Methane, dichlorodifluoro-; Propellant 12; R 12; R 12, Refrigerant; Refrigerant 12; Ucon 12; Ucon 12/halocarbon 12; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/CCl2F2/c2-1(3,4)5 | PXBRQCKWGAHEHS-UHFFFAOYSA-N | ClC(F)(F)Cl | Dichlorodifluoromethane |
State | Conformation |
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1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-486.00 | 10.00 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
-481.83 | 10.00 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
300.90 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
14.88 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
72.48 | J K-1 mol-1 | Gurvich |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 1101 | Shim | 298.0 | 14.9 | 1995Mar/deO:11357 | CF2 s-str | ||
2 | A1 | 667 | Shim | 12.3 | 0.6 | 1995Mar/deO:11357 | CCl2 s-str | ||
3 | A1 | 458 | Shim | 0.2 | 0.0 | 1995Mar/deO:11357 | CF2 sciss | ||
4 | A1 | 262 | Shim | 2.6 | 0.1 | 1995Mar/deO:11357 | CCl2 scissors | ||
5 | A2 | 322 | Shim | CF2 twist | |||||
6 | B1 | 902 | Shim | 307.0 | 15.4 | 1995Mar/deO:11357 | B1 B2 switched from intensity ref | CCl2 a-str | |
7 | B1 | 437 | Shim | 0.1 | 0.0 | 1995Mar/deO:11357 | B1 B2 switched from intensity ref | CF2 wag | |
8 | B2 | 1159 | Shim | 199.0 | 10.0 | 1995Mar/deO:11357 | B1 B2 switched from intensity ref | CF2 a-str | |
9 | B2 | 446 | Shim | 0.1 | 0.0 | 1995Mar/deO:11357 | B1 B2 switched from intensity ref | CF2 rock |
A | B | C | reference | comment |
---|---|---|---|---|
0.13739 | 0.08802 | 0.07451 | 2000Bas/Dyu:26 |
Product of moments of inertia ![]() | ||||
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5316971 | amu3Å6 | 2.4346261333812E-113 | gm3 cm6 |