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Geometry for CF2ClCFCl2 (Ethane, 1,1,2-trichloro-1,2,2-trifluoro-) 1A C1

1910171554
InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8 INChIKey=AJDIZQLSFPQPEY-UHFFFAOYSA-N

mPW1PW91/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5739 0.1501 0.3087   -0.5724 0.1540 0.3094
C2 -0.7215 -0.5278 -0.2310   0.7185 -0.5321 -0.2306
F3 0.4600 0.2440 1.6386   -0.4549 0.2526 1.6387
Cl4 1.9628 -0.8813 -0.0742   -1.9670 -0.8725 -0.0660
Cl5 0.7828 1.7607 -0.3808   -0.7756 1.7628 -0.3860
Cl6 -2.1652 0.3858 0.2269   2.1675 0.3767 0.2202
F7 -0.6561 -0.6325 -1.5556   0.6494 -0.6417 -1.5546
F8 -0.8019 -1.7496 0.2962   0.7946 -1.7521 0.3013
Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 Cl5 Cl6 F7 F8
C1 1.5585 1.3381 1.7719 1.7644 2.7504 2.3666 2.3456
C2 1.5585 2.3424 2.7120 2.7428 1.7687 1.3304 1.3330
F3 1.3381 2.3424 2.5413 2.5461 2.9840 3.4953 2.7146
Cl4 1.7719 2.7120 2.5413 2.9098 4.3285 3.0191 2.9215
Cl5 1.7644 2.7428 2.5461 2.9098 3.3091 3.0296 3.9105
Cl6 2.7504 1.7687 2.9840 4.3285 3.3091 2.5479 2.5344
F7 2.3666 1.3304 3.4953 3.0191 3.0296 2.5479 2.1676
F8 2.3456 1.3330 2.7146 2.9215 3.9105 2.5344 2.1676
Maximum atom distance is 4.3285Å between atoms Cl4 and Cl6.
picture of Ethane, 1,1,2-trichloro-1,2,2-trifluoro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl6 111.351 C1 C2 F7 109.761
C1 C2 F8 108.174 C2 C1 F3 107.692
C2 C1 Cl4 108.876 C2 C1 Cl5 111.114
F3 C1 Cl4 108.802 F3 C1 Cl5 109.539
Cl4 C1 Cl5 110.739 Cl6 C2 F7 109.787
Cl6 C2 F8 108.773 F7 C2 F8 108.942

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.