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

B3LYP/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7750 -0.5863 -0.2909   -0.7539 -0.5995 -0.3182
C2 0.4661 0.0205 0.3278   0.4603 0.0247 0.3357
F3 -1.8899 0.1070 0.1552   -1.8943 0.0512 0.1275
F4 1.5356 -0.7687 -0.0041   1.5562 -0.7261 0.0010
F5 0.6893 1.2656 -0.1814   0.6566 1.2882 -0.1379
H6 -0.7119 -0.5091 -1.3788   -0.6762 -0.4924 -1.4026
H7 -0.8609 -1.6320 0.0132   -0.8154 -1.6547 -0.0423
H8 0.4113 0.1018 1.4159   0.3864 0.0762 1.4244
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 H6 H7 H8
C1 1.5137 1.3866 2.3355 2.3633 1.0925 1.0924 2.1894
C2 1.5137 2.3639 1.3700 1.3636 2.1403 2.1425 1.0924
F3 1.3866 2.3639 3.5393 2.8475 2.0298 2.0256 2.6239
F4 2.3355 1.3700 3.5393 2.2104 2.6474 2.5473 2.0096
F5 2.3633 1.3636 2.8475 2.2104 2.5586 3.2919 1.9957
H6 1.0925 2.1403 2.0298 2.6474 2.5586 1.7947 3.0733
H7 1.0924 2.1425 2.0256 2.5473 3.2919 1.7947 2.5675
H8 2.1894 1.0924 2.6239 2.0096 1.9957 3.0733 2.5675
Maximum atom distance is 3.5393Å 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 108.068 C1 C2 F5 110.338
C2 C1 F3 109.109 F4 C2 F5 107.923
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 113.315 C2 C1 H6 109.354
C2 C1 H7 109.534 F3 C1 H6 109.358
F3 C1 H7 109.013 F4 C2 H8 108.869
F5 C2 H8 108.189 H6 C1 H7 110.450

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