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

HF/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7737 -0.5815 -0.2836   -0.7523 -0.5953 -0.3112
C2 0.4637 0.0196 0.3239   0.4579 0.0241 0.3318
F3 -1.8590 0.1166 0.1528   -1.8637 0.0603 0.1254
F4 1.5110 -0.7545 -0.0051   1.5317 -0.7113 0.0000
F5 0.6853 1.2388 -0.1819   0.6524 1.2619 -0.1385
H6 -0.7160 -0.5191 -1.3687   -0.6795 -0.5028 -1.3932
H7 -0.8671 -1.6195 0.0289   -0.8209 -1.6434 -0.0273
H8 0.4079 0.1012 1.4059   0.3829 0.0754 1.4145
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6 H7 H8
C1 1.5039 1.3622 2.3081 2.3350 1.0884 1.0880 2.1718
C2 1.5039 2.3310 1.3432 1.3384 2.1324 2.1318 1.0865
F3 1.3622 2.3310 3.4843 2.8008 2.0063 2.0033 2.5903
F4 2.3081 1.3432 3.4843 2.1647 2.6219 2.5307 1.9848
F5 2.3350 1.3384 2.8008 2.1647 2.5421 3.2594 1.9729
H6 1.0884 2.1324 2.0063 2.6219 2.5421 1.7851 3.0572
H7 1.0880 2.1318 2.0033 2.5307 3.2594 1.7851 2.5461
H8 2.1718 1.0865 2.5903 1.9848 1.9729 3.0572 2.5461
Maximum atom distance is 3.4843Å 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 108.195 C1 C2 F5 110.342
C2 C1 F3 108.742 F4 C2 F5 107.660
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.956 C2 C1 H6 109.648
C2 C1 H7 109.629 F3 C1 H6 109.403
F3 C1 H7 109.180 F4 C2 H8 109.099
F5 C2 H8 108.451 H6 C1 H7 110.215

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