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 CH2FCH2CH2F (1,3-difluoropropane) 1A C2

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

B1B95/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9784   0.8398 0.5020 0.0000
C2 0.0000 1.2516 0.1381   0.1185 0.0709 1.2516
C3 0.0000 -1.2516 0.1381   0.1185 0.0709 -1.2516
F4 1.1603 1.2944 -0.6217   0.0618 -1.3149 1.2944
F5 -1.1603 -1.2944 -0.6217   -1.1289 0.6770 -1.2944
H6 0.8810 -0.0038 1.6252   1.8470 0.0777 -0.0038
H7 -0.8810 0.0038 1.6252   0.9430 1.5901 0.0038
H8 -0.8457 1.2607 -0.5499   -0.9059 0.4437 1.2607
H9 -0.0247 2.1504 0.7558   0.6361 0.4089 2.1504
H10 0.8457 -1.2607 -0.5499   -0.0381 -1.0080 -1.2607
H11 0.0247 -2.1504 0.7558   0.6614 0.3666 -2.1504
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 H6 H7 H8 H9 H10 H11
C1 1.5075 1.5075 2.3626 2.3626 1.0930 1.0930 2.1541 2.1620 2.1541 2.1620
C2 1.5075 2.5033 1.3876 2.8993 2.1363 2.1319 1.0902 1.0908 2.7386 3.4577
C3 1.5075 2.5033 2.8993 1.3876 2.1319 2.1363 2.7386 3.4577 1.0902 1.0908
F4 2.3626 1.3876 2.8993 3.4767 2.6099 3.2987 2.0076 2.0085 2.5754 3.8799
F5 2.3626 2.8993 1.3876 3.4767 3.2987 2.6099 2.5754 3.8799 2.0076 2.0085
H6 1.0930 2.1363 2.1319 2.6099 3.2987 1.7620 3.0515 2.4933 2.5124 2.4692
H7 1.0930 2.1319 2.1363 3.2987 2.6099 1.7620 2.5124 2.4692 3.0515 2.4933
H8 2.1541 1.0902 2.7386 2.0076 2.5754 3.0515 2.5124 1.7806 3.0361 3.7546
H9 2.1620 1.0908 3.4577 2.0085 3.8799 2.4933 2.4692 1.7806 3.7546 4.3010
H10 2.1541 2.7386 1.0902 2.5754 2.0076 2.5124 3.0515 3.0361 3.7546 1.7806
H11 2.1620 3.4577 1.0908 3.8799 2.0085 2.4692 2.4933 3.7546 4.3010 1.7806
Maximum atom distance is 4.3010Å 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 109.316 C1 C3 F5 109.316
C2 C1 C3 112.250
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.015 C1 C2 H9 111.619
C1 C3 H10 111.015 C1 C3 H11 111.619
C2 C1 H6 109.434 C2 C1 H7 109.088
C3 C1 H6 109.088 C3 C1 H7 109.434
F4 C2 H8 107.629 F4 C2 H9 107.672
F5 C3 H10 107.629 F5 C3 H11 107.672
H6 C1 H7 107.426 H8 C2 H9 109.452
H10 C3 H11 109.452

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