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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

B3PW91/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9858   0.8497 0.4999 -0.0000
C2 0.0000 1.2607 0.1433   0.1235 0.0727 1.2607
C3 0.0000 -1.2607 0.1433   0.1235 0.0727 -1.2607
F4 1.1515 1.3016 -0.6330   0.0383 -1.3135 1.3016
F5 -1.1515 -1.3016 -0.6330   -1.1295 0.6715 -1.3016
H6 0.8844 -0.0052 1.6357   1.8582 0.0671 -0.0052
H7 -0.8844 0.0052 1.6357   0.9613 1.5917 0.0052
H8 -0.8652 1.2754 -0.5285   -0.8942 0.4777 1.2754
H9 -0.0210 2.1583 0.7729   0.6556 0.4100 2.1583
H10 0.8652 -1.2754 -0.5285   -0.0168 -1.0137 -1.2754
H11 0.0210 -2.1583 0.7729   0.6768 0.3739 -2.1583
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 H6 H7 H8 H9 H10 H11
C1 1.5163 1.5163 2.3750 2.3750 1.0975 1.0975 2.1606 2.1688 2.1606 2.1688
C2 1.5163 2.5213 1.3894 2.9144 2.1475 2.1414 1.0955 1.0966 2.7625 3.4765
C3 1.5163 2.5213 2.9144 1.3894 2.1414 2.1475 2.7625 3.4765 1.0955 1.0966
F4 2.3750 1.3894 2.9144 3.4758 2.6317 3.3125 2.0196 2.0212 2.5950 3.9020
F5 2.3750 2.9144 1.3894 3.4758 3.3125 2.6317 2.5950 3.9020 2.0196 2.0212
H6 1.0975 2.1475 2.1414 2.6317 3.3125 1.7688 3.0634 2.4989 2.5095 2.4750
H7 1.0975 2.1414 2.1475 3.3125 2.6317 1.7688 2.5095 2.4750 3.0634 2.4989
H8 2.1606 1.0955 2.7625 2.0196 2.5950 3.0634 2.5095 1.7849 3.0823 3.7774
H9 2.1688 1.0966 3.4765 2.0212 3.9020 2.4989 2.4750 1.7849 3.7774 4.3167
H10 2.1606 2.7625 1.0955 2.5950 2.0196 2.5095 3.0634 3.0823 3.7774 1.7849
H11 2.1688 3.4765 1.0966 3.9020 2.0212 2.4750 2.4989 3.7774 4.3167 1.7849
Maximum atom distance is 4.3167Å 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 109.571 C1 C3 F5 109.571
C2 C1 C3 112.491
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.605 C1 C2 H9 111.194
C1 C3 H10 110.605 C1 C3 H11 111.194
C2 C1 H6 109.447 C2 C1 H7 108.970
C3 C1 H6 108.970 C3 C1 H7 109.447
F4 C2 H8 108.150 F4 C2 H9 108.212
F5 C3 H10 108.150 F5 C3 H11 108.212
H6 C1 H7 107.384 H8 C2 H9 109.026
H10 C3 H11 109.026

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