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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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Ethane, 1,1,1-trichloro-2,2,2-trifluoro-; 1,1,1-Trichloro-2,2,2-trifluoroethane; Trichlorotrifluoroethane; FC 113a; CFC 113a; |
INChI | INChIKey | SMILES | IUPAC name |
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InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8 | BOSAWIQFTJIYIS-UHFFFAOYSA-N | FC(F)(F)C(Cl)(Cl)Cl |
State | Conformation |
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1A1 | C3V |
Property | Value | Uncertainty | units | Reference | Comment |
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Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
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Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 1252 | 1974Lal/Lal:1918-1922 | ||||||
2 | A1 | 904 | 1974Lal/Lal:1918-1922 | ||||||
3 | A1 | 714 | 1974Lal/Lal:1918-1922 | ||||||
4 | A1 | 422 | 1958Cat/Pit:838-840 | ||||||
5 | A1 | 214 | 1958Cat/Pit:838-840 | ||||||
7 | E | 1214 | 1974Lal/Lal:1918-1922 | ||||||
8 | E | 852 | 1974Lal/Lal:1918-1922 | ||||||
9 | E | 562 | 1974Lal/Lal:1918-1922 | ||||||
10 | E | 359 | 1958Cat/Pit:838-840 | ||||||
11 | E | 265 | 1958Cat/Pit:838-840 | ||||||
12 | E | 182 | 1958Cat/Pit:838-840 |
A | B | C | reference | comment |
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0.04424 | 0.03707 | 0.03707 | 2018Kis/Psz:1-9 | all 35Cl |
Product of moments of inertia ![]() | ||||
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7.878361E+07 | amu3Å6 | 3.60747935090976E-112 | gm3 cm6 |