return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for (pentafluoroethane) 1A' CS

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

MP2/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1211 -0.5931 0.0000   0.0223 0.1191 -0.5931
C2 -0.6149 0.7313 0.0000   -0.1132 -0.6044 0.7313
F3 1.4773 -0.4198 0.0000   0.2720 1.4521 -0.4198
F4 -0.2402 -1.3073 1.1158   1.0525 -0.4415 -1.3073
F5 -0.2402 -1.3073 -1.1158   -1.1409 -0.0306 -1.3073
F6 -0.2402 1.4400 -1.1370   -1.1618 -0.0267 1.4400
F7 -0.2402 1.4400 1.1370   1.0734 -0.4454 1.4400
H8 -1.6867 0.5604 0.0000   -0.3106 -1.6579 0.5604
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 H8
C1 1.5152 1.3672 1.3731 1.3731 2.3574 2.3574 2.1445
C2 1.5152 2.3880 2.3540 2.3540 1.3912 1.3912 1.0854
F3 1.3672 2.3880 2.2321 2.2321 2.7752 2.7752 3.3124
F4 1.3731 2.3540 2.2321 2.2315 3.5529 2.7474 2.6126
F5 1.3731 2.3540 2.2321 2.2315 2.7474 3.5529 2.6126
F6 2.3574 1.3912 2.7752 3.5529 2.7474 2.2740 2.0394
F7 2.3574 1.3912 2.7752 2.7474 3.5529 2.2740 2.0394
H8 2.1445 1.0854 3.3124 2.6126 2.6126 2.0394 2.0394
Maximum atom distance is 3.5529Å 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 108.327 C1 C2 F7 108.327
C2 C1 F3 111.781 C2 C1 F4 109.075
C2 C1 F5 109.075 F3 C1 F4 109.083
F3 C1 F5 109.083 F4 C1 F5 108.693
F6 C2 F7 109.624
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.001 F6 C2 H8 110.257
F7 C2 H8 110.257

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