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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

PBEPBEultrafine/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 0.9944   0.0000 0.9944 0.0000
C2 0.0000 1.2635 0.1445   1.0884 0.1445 -0.6418
C3 0.0000 -1.2635 0.1445   -1.0884 0.1445 0.6418
F4 1.1612 1.2987 -0.6381   1.7085 -0.6381 0.3406
F5 -1.1612 -1.2987 -0.6381   -1.7085 -0.6381 -0.3406
H6 0.8911 -0.0053 1.6490   0.4480 1.6490 0.7703
H7 -0.8911 0.0053 1.6490   -0.4480 1.6490 -0.7703
H8 -0.8742 1.2698 -0.5316   0.6497 -0.5316 -1.3980
H9 -0.0247 2.1716 0.7750   1.8581 0.7750 -1.1243
H10 0.8742 -1.2698 -0.5316   -0.6497 -0.5316 1.3980
H11 0.0247 -2.1716 0.7750   -1.8581 0.7750 1.1243
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 H6 H7 H8 H9 H10 H11
C1 1.5228 1.5228 2.3875 2.3875 1.1057 1.1057 2.1692 2.1828 2.1692 2.1828
C2 1.5228 2.5271 1.4007 2.9199 2.1605 2.1543 1.1051 1.1058 2.7639 3.4926
C3 1.5228 2.5271 2.9199 1.4007 2.1543 2.1605 2.7639 3.4926 1.1051 1.1058
F4 2.3875 1.4007 2.9199 3.4843 2.6466 3.3340 2.0384 2.0409 2.5867 3.9156
F5 2.3875 2.9199 1.4007 3.4843 3.3340 2.6466 2.5867 3.9156 2.0384 2.0409
H6 1.1057 2.1605 2.1543 2.6466 3.3340 1.7822 3.0817 2.5182 2.5207 2.4915
H7 1.1057 2.1543 2.1605 3.3340 2.6466 1.7822 2.5207 2.4915 3.0817 2.5182
H8 2.1692 1.1051 2.7639 2.0384 2.5867 3.0817 2.5207 1.8006 3.0833 3.7893
H9 2.1828 1.1058 3.4926 2.0409 3.9156 2.5182 2.4915 1.8006 3.7893 4.3435
H10 2.1692 2.7639 1.1051 2.5867 2.0384 2.5207 3.0817 3.0833 3.7893 1.8006
H11 2.1828 3.4926 1.1058 3.9156 2.0409 2.4915 2.5182 3.7893 4.3435 1.8006
Maximum atom distance is 4.3435Å 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 109.431 C1 C3 F5 109.431
C2 C1 C3 112.143
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.251 C1 C2 H9 111.291
C1 C3 H10 110.251 C1 C3 H11 111.291
C2 C1 H6 109.538 C2 C1 H7 109.054
C3 C1 H6 109.054 C3 C1 H7 109.538
F4 C2 H8 108.295 F4 C2 H9 108.447
F5 C3 H10 108.295 F5 C3 H11 108.447
H6 C1 H7 107.399 H8 C2 H9 109.056
H10 C3 H11 109.056

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