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Geometry for CH2FCH2CH2F (1,3-difluoropropane) 1A C2

1910171554
InChI=1S/C3H6F2/c4-2-1-3-5/h1-3H2 INChIKey=OOLOYCGJRJFTPM-UHFFFAOYSA-N

B2PLYP=FULLultrafine/6-311G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9798   0.0000 0.9798 0.0000
C2 0.0000 1.2582 0.1361   1.0790 0.1361 -0.6472
C3 0.0000 -1.2582 0.1361   -1.0790 0.1361 0.6472
F4 1.1753 1.3050 -0.6198   1.7236 -0.6198 0.3366
F5 -1.1753 -1.3050 -0.6198   -1.7236 -0.6198 -0.3366
H6 0.8840 -0.0036 1.6246   0.4516 1.6246 0.7599
H7 -0.8840 0.0036 1.6246   -0.4516 1.6246 -0.7599
H8 -0.8404 1.2593 -0.5591   0.6477 -0.5591 -1.3684
H9 -0.0314 2.1554 0.7565   1.8322 0.7565 -1.1356
H10 0.8404 -1.2593 -0.5591   -0.6477 -0.5591 1.3684
H11 0.0314 -2.1554 0.7565   -1.8322 0.7565 1.1356
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 H6 H7 H8 H9 H10 H11
C1 1.5149 1.5149 2.3755 2.3755 1.0941 1.0941 2.1588 2.1672 2.1588 2.1672
C2 1.5149 2.5163 1.3981 2.9193 2.1422 2.1380 1.0906 1.0913 2.7436 3.4696
C3 1.5149 2.5163 2.9193 1.3981 2.1380 2.1422 2.7436 3.4696 1.0906 1.0913
F4 2.3755 1.3981 2.9193 3.5124 2.6142 3.3123 2.0171 2.0183 2.5868 3.8957
F5 2.3755 2.9193 1.3981 3.5124 3.3123 2.6142 2.5868 3.8957 2.0171 2.0183
H6 1.0941 2.1422 2.1380 2.6142 3.3123 1.7680 3.0556 2.5005 2.5193 2.4720
H7 1.0941 2.1380 2.1422 3.3123 2.6142 1.7680 2.5193 2.4720 3.0556 2.5005
H8 2.1588 1.0906 2.7436 2.0171 2.5868 3.0556 2.5193 1.7855 3.0279 3.7618
H9 2.1672 1.0913 3.4696 2.0183 3.8957 2.5005 2.4720 1.7855 3.7618 4.3112
H10 2.1588 2.7436 1.0906 2.5868 2.0171 2.5193 3.0556 3.0279 3.7618 1.7855
H11 2.1672 3.4696 1.0913 3.8957 2.0183 2.4720 2.5005 3.7618 4.3112 1.7855
Maximum atom distance is 4.3112Å between atoms H9 and H11.
picture of 1,3-difluoropropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 109.201 C1 C3 F5 109.201
C2 C1 C3 112.308
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.847 C1 C2 H9 111.482
C1 C3 H10 110.847 C1 C3 H11 111.482
C2 C1 H6 109.326 C2 C1 H7 108.994
C3 C1 H6 108.994 C3 C1 H7 109.326
F4 C2 H8 107.645 F4 C2 H9 107.699
F5 C3 H10 107.645 F5 C3 H11 107.699
H6 C1 H7 107.789 H8 C2 H9 109.835
H10 C3 H11 109.835

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