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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

B97D3/aug-cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9559   0.0000 0.9559 0.0000
C2 0.0000 1.2729 0.1275   1.0939 0.1275 -0.6508
C3 0.0000 -1.2729 0.1275   -1.0939 0.1275 0.6508
F4 1.2029 1.3764 -0.6008   1.7979 -0.6008 0.3300
F5 -1.2029 -1.3764 -0.6008   -1.7979 -0.6008 -0.3300
H6 0.8832 -0.0088 1.6070   0.4440 1.6070 0.7636
H7 -0.8832 0.0088 1.6070   -0.4440 1.6070 -0.7636
H8 -0.8195 1.2806 -0.5987   0.6815 -0.5987 -1.3590
H9 -0.0684 2.1607 0.7660   1.8220 0.7660 -1.1635
H10 0.8195 -1.2806 -0.5987   -0.6815 -0.5987 1.3590
H11 0.0684 -2.1607 0.7660   -1.8220 0.7660 1.1635
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 H6 H7 H8 H9 H10 H11
C1 1.5187 1.5187 2.4010 2.4010 1.0973 1.0973 2.1744 2.1701 2.1744 2.1701
C2 1.5187 2.5458 1.4100 2.9994 2.1475 2.1370 1.0950 1.0956 2.7783 3.4931
C3 1.5187 2.5458 2.9994 1.4100 2.1370 2.1475 2.7783 3.4931 1.0950 1.0956
F4 2.4010 1.4100 2.9994 3.6560 2.6259 3.3311 2.0246 2.0246 2.6845 3.9581
F5 2.4010 2.9994 1.4100 3.6560 3.3311 2.6259 2.6845 3.9581 2.0246 2.0246
H6 1.0973 2.1475 2.1370 2.6259 3.3311 1.7666 3.0703 2.5139 2.5468 2.4498
H7 1.0973 2.1370 2.1475 3.3311 2.6259 1.7666 2.5468 2.4498 3.0703 2.5139
H8 2.1744 1.0950 2.7783 2.0246 2.6845 3.0703 2.5468 1.7891 3.0407 3.8069
H9 2.1701 1.0956 3.4931 2.0246 3.9581 2.5139 2.4498 1.7891 3.8069 4.3235
H10 2.1744 2.7783 1.0950 2.6845 2.0246 2.5468 3.0703 3.0407 3.8069 1.7891
H11 2.1701 3.4931 1.0956 3.9581 2.0246 2.4498 2.5139 3.8069 4.3235 1.7891
Maximum atom distance is 4.3235Å 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 110.079 C1 C3 F5 110.079
C2 C1 C3 113.890
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.569 C1 C2 H9 111.180
C1 C3 H10 111.569 C1 C3 H11 111.180
C2 C1 H6 109.292 C2 C1 H7 108.473
C3 C1 H6 108.473 C3 C1 H7 109.292
F4 C2 H8 107.179 F4 C2 H9 107.141
F5 C3 H10 107.179 F5 C3 H11 107.141
H6 C1 H7 107.214 H8 C2 H9 109.516
H10 C3 H11 109.516

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