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Geometry for CF3CHF2 (pentafluoroethane) 1A' CS

1910171554
InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H INChIKey=GTLACDSXYULKMZ-UHFFFAOYSA-N

wB97X-D/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1234 -0.6091 0.0000   -0.6214 0.0000 0.0079
C2 -0.6071 0.7605 0.0000   0.8602 0.0000 -0.4549
F3 1.4529 -0.4629 0.0000   -0.7252 0.0000 1.3413
F4 -0.2356 -1.3098 1.0902   -1.2431 1.0902 -0.4752
F5 -0.2356 -1.3098 -1.0902   -1.2431 -1.0902 -0.4752
F6 -0.2356 1.4562 -1.1031   1.4746 -1.1031 0.0396
F7 -0.2356 1.4562 1.1031   1.4746 1.1031 0.0396
H8 -1.6935 0.6219 0.0000   0.9262 0.0000 -1.5481
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 H8
C1 1.5522 1.3375 1.3448 1.3448 2.3688 2.3688 2.1946
C2 1.5522 2.3958 2.3691 2.3691 1.3560 1.3560 1.0952
F3 1.3375 2.3958 2.1810 2.1810 2.7840 2.7840 3.3281
F4 1.3448 2.3691 2.1810 2.1805 3.5301 2.7660 2.6543
F5 1.3448 2.3691 2.1810 2.1805 2.7660 3.5301 2.6543
F6 2.3688 1.3560 2.7840 3.5301 2.7660 2.2062 2.0096
F7 2.3688 1.3560 2.7840 2.7660 3.5301 2.2062 2.0096
H8 2.1946 1.0952 3.3281 2.6543 2.6543 2.0096 2.0096
Maximum atom distance is 3.5301Å between atoms F4 and F6.
picture of pentafluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 108.891 C1 C2 F7 108.891
C2 C1 F3 111.797 C2 C1 F4 109.520
C2 C1 F5 109.520 F3 C1 F4 108.800
F3 C1 F5 108.800 F4 C1 F5 108.333
F6 C2 F7 108.874
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.799 F6 C2 H8 109.676
F7 C2 H8 109.676

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