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 CHF2CH2F (Ethane, 1,1,2-trifluoro) 1A C1

1910171554
InChI=1S/C2H3F3/c3-1-2(4)5/h2H,1H2 INChIKey=WGZYQOSEVSXDNI-UHFFFAOYSA-N

HSEh1PBE/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7733 -0.5837 -0.2841   -0.7522 -0.5972 -0.3113
C2 0.4662 0.0201 0.3251   0.4604 0.0245 0.3330
F3 -1.8754 0.1090 0.1519   -1.8799 0.0532 0.1244
F4 1.5253 -0.7613 -0.0061   1.5460 -0.7185 -0.0010
F5 0.6834 1.2552 -0.1806   0.6507 1.2779 -0.1374
H6 -0.7088 -0.5191 -1.3725   -0.6728 -0.5026 -1.3966
H7 -0.8585 -1.6274 0.0254   -0.8128 -1.6506 -0.0301
H8 0.4105 0.1017 1.4141   0.3857 0.0762 1.4226
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6 H7 H8
C1 1.5073 1.3728 2.3222 2.3483 1.0923 1.0920 2.1805
C2 1.5073 2.3497 1.3572 1.3522 2.1338 2.1351 1.0935
F3 1.3728 2.3497 3.5139 2.8235 2.0198 2.0163 2.6112
F4 2.3222 1.3572 3.5139 2.1922 2.6300 2.5364 2.0011
F5 2.3483 1.3522 2.8235 2.1922 2.5509 3.2756 1.9869
H6 1.0923 2.1338 2.0198 2.6300 2.5509 1.7902 3.0665
H7 1.0920 2.1351 2.0163 2.5364 3.2756 1.7902 2.5551
H8 2.1805 1.0935 2.6112 2.0011 1.9869 3.0665 2.5551
Maximum atom distance is 3.5139Å between atoms F3 and F4.
picture of Ethane, 1,1,2-trifluoro
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 108.207 C1 C2 F5 110.298
C2 C1 F3 109.252 F4 C2 F5 108.014
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.985 C2 C1 H6 109.297
C2 C1 H7 109.421 F3 C1 H6 109.514
F3 C1 H7 109.251 F4 C2 H8 109.011
F5 C2 H8 108.208 H6 C1 H7 110.090

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