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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Arcton 3; Chlorotrifluoromethane; F 13; FC 13; Freon 13; Frigen 13; Genetron 13; Halocarbon 13/ucon 13; Methane, chlorotrifluoro-; Monochlorotrifluoromethane; R 13; Refrigerant 13; Trifluoromethyl Chloride; Trifluorochloromethane; Trifluoromonochlorocarbon; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/CClF3/c2-1(3,4)5 | AFYPFACVUDMOHA-UHFFFAOYSA-N | FC(F)(Cl)F | Chlorotrifluoromethane |
State | Conformation |
---|---|
1A1 | C3V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | -707.80 | 2.80 | kJ mol-1 | Gurvich | |
Hfg(0K) | -702.71 | 2.80 | kJ mol-1 | Gurvich | |
Entropy (298.15K) | 285.42 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) | 13.79 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) | 66.89 | 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 | 1105 | Shim | 560.8 | 28.0 | 1995Mar/deO:11357 | CF3 s-stretch | ||
2 | A1 | 781 | Shim | 35.1 | 1.8 | 1995Mar/deO:11357 | CCl stretch | ||
3 | A1 | 476 | Shim | 0.0 | 1995Mar/deO:11357 | CF3 s-bend | |||
4 | E | 1212 | Shim | 672.9 | 33.6 | 1995Mar/deO:11357 | CF3 d-stretch | ||
5 | E | 563 | Shim | 3.1 | 0.2 | 1995Mar/deO:11357 | CF3 d-deform | ||
6 | E | 350 | Shim | 0.0 | 1995Mar/deO:11357 | CCl bend |
A | B | C | reference | comment |
---|---|---|---|---|
0.19130 | 0.11126 | 0.11126 | 1985Haj/Pas:233 | 1982Car/Mus:286 |
Product of moments of inertia | ||||
---|---|---|---|---|
2022877 | amu3Å6 | 9.2626977148155E-114 | gm3 cm6 |
Point Group C3v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rCCl | 1.752 | 0.005 | 1 | 2 | 1987Kuchitsu(II/15) | |||
rCF | 1.325 | 0.002 | 1 | 3 | 1987Kuchitsu(II/15) | |||
aFCF | 108.6 | 0.2 | 3 | 1 | 4 | 1987Kuchitsu(II/15) | ||
aFCCl | 110.3 | 0.2 | 2 | 1 | 3 | 1987Kuchitsu(II/15) | by symmetry |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.0000 | 0.0000 | -0.3471 |
Cl2 | 0.0000 | 0.0000 | 1.4049 |
F3 | 0.0000 | 1.2425 | -0.8074 |
F4 | 1.0760 | -0.6212 | -0.8074 |
F5 | -1.0760 | -0.6212 | -0.8074 |
C1 | Cl2 | F3 | F4 | F5 | |
---|---|---|---|---|---|
C1 | 1.7520 | 1.3250 | 1.3250 | 1.3250 | |
Cl2 | 1.7520 | 2.5374 | 2.5374 | 2.5374 | |
F3 | 1.3250 | 2.5374 | 2.1520 | 2.1520 | |
F4 | 1.3250 | 2.5374 | 2.1520 | 2.1520 | |
F5 | 1.3250 | 2.5374 | 2.1520 | 2.1520 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | F3 | 110.330 | Cl2 | C1 | F4 | 110.330 | |
Cl2 | C1 | F5 | 110.330 | F3 | C1 | F4 | 108.599 | |
F3 | C1 | F5 | 108.599 | F4 | C1 | F5 | 108.599 |
Bond descriptions
Bond Type | Count |
---|---|
C-F | 3 |
C-Cl | 1 |
Atom 1 | Atom 2 |
---|---|
C1 | Cl2 |
C1 | F3 |
C1 | F4 |
C1 | F5 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
12.600 | 0.400 | 13.080 | 0.010 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C3v | True | 0.500 | NSRDS-NBS10 | MW | C3v | 1 | 1 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A1 | C3v | True | C3v | 1 | 1 |
alpha | unc. | Reference |
---|---|---|
4.650 | 1998Gus/Rui:163 |
squib | reference | DOI |
---|---|---|
1985Haj/Pas:233 | Haj-Abdallah. M.K.; Pascher, H.; Hafele, H.G.; Ruoff, A.; Essig, H.; "Vibrational Spectra and Force Constants of Symmetric Tops VL [1] Spin Flip Raman Laser Spectra and Rotational Analysis of ((nu)1 + (nu)2) of CF3Cl and CF3Br." Z. Naturforsch. 40, 233-238 (1985) | 10.1515/zna-1985-0304 |
1987Kuchitsu(II/15) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987. | |
1995Mar/deO:11357 | HP Martins F, JBL de Oliveira, PH Guadagnini, RE Bruns "Infrared Intensities and Polar Tensors of the fluorochloromethanes" J. Phys. Chem. 1995, 99, 11357-11364 | 10.1021/j100029a010 |
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 |
Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 | |
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 |
Shim | Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu | 10.6028/NBS.NSRDS.39 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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