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

B1B95/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7541 -0.5863 -0.3082   -0.7340 -0.5970 -0.3350
C2 0.4603 0.0262 0.3358   0.4545 0.0291 0.3434
F3 -1.8993 0.0833 0.1603   -1.9030 0.0304 0.1333
F4 1.5440 -0.7757 0.0040   1.5634 -0.7357 0.0073
F5 0.6730 1.2916 -0.1808   0.6418 1.3128 -0.1366
H6 -0.6604 -0.4824 -1.3896   -0.6272 -0.4620 -1.4117
H7 -0.7932 -1.6426 -0.0445   -0.7495 -1.6606 -0.0998
H8 0.3573 0.0911 1.4172   0.3340 0.0625 1.4244
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6 H7 H8
C1 1.5048 1.4069 2.3269 2.3621 1.0904 1.0894 2.1612
C2 1.5048 2.3668 1.3884 1.3833 2.1194 2.1215 1.0882
F3 1.4069 2.3668 3.5523 2.8624 2.0633 2.0601 2.5830
F4 2.3269 1.3884 3.5523 2.2509 2.6244 2.4933 2.0388
F5 2.3621 1.3833 2.8624 2.2509 2.5272 3.2830 2.0235
H6 1.0904 2.1194 2.0633 2.6244 2.5272 1.7812 3.0402
H7 1.0894 2.1215 2.0601 2.4933 3.2830 1.7812 2.5428
H8 2.1612 1.0882 2.5830 2.0388 2.0235 3.0402 2.5428
Maximum atom distance is 3.5523Å 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 107.008 C1 C2 F5 109.670
C2 C1 F3 108.702 F4 C2 F5 108.604
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.912 C2 C1 H6 108.441
C2 C1 H7 108.667 F3 C1 H6 110.786
F3 C1 H7 110.589 F4 C2 H8 110.232
F5 C2 H8 109.341 H6 C1 H7 109.597

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