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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

B3LYP/6-311+G(3df,2p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9596   0.0000 0.9596 0.0000
C2 0.0000 1.2673 0.1287   1.0898 0.1287 -0.6467
C3 0.0000 -1.2673 0.1287   -1.0898 0.1287 0.6467
F4 1.1893 1.3544 -0.6035   1.7717 -0.6035 0.3316
F5 -1.1893 -1.3544 -0.6035   -1.7717 -0.6035 -0.3316
H6 0.8803 -0.0070 1.6078   0.4432 1.6078 0.7606
H7 -0.8803 0.0070 1.6078   -0.4432 1.6078 -0.7606
H8 -0.8219 1.2788 -0.5875   0.6803 -0.5875 -1.3594
H9 -0.0563 2.1550 0.7599   1.8245 0.7599 -1.1482
H10 0.8219 -1.2788 -0.5875   -0.6803 -0.5875 1.3594
H11 0.0563 -2.1550 0.7599   -1.8245 0.7599 1.1482
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 H6 H7 H8 H9 H10 H11
C1 1.5153 1.5153 2.3858 2.3858 1.0932 1.0932 2.1689 2.1650 2.1689 2.1650
C2 1.5153 2.5345 1.3994 2.9705 2.1416 2.1333 1.0902 1.0907 2.7696 3.4804
C3 1.5153 2.5345 2.9705 1.3994 2.1333 2.1416 2.7696 3.4804 1.0902 1.0907
F4 2.3858 1.3994 2.9705 3.6050 2.6151 3.3149 2.0127 2.0128 2.6588 3.9317
F5 2.3858 2.9705 1.3994 3.6050 3.3149 2.6151 2.6588 3.9317 2.0127 2.0128
H6 1.0932 2.1416 2.1333 2.6151 3.3149 1.7606 3.0610 2.5041 2.5377 2.4519
H7 1.0932 2.1333 2.1416 3.3149 2.6151 1.7606 2.5377 2.4519 3.0610 2.5041
H8 2.1689 1.0902 2.7696 2.0127 2.6588 3.0610 2.5377 1.7802 3.0403 3.7917
H9 2.1650 1.0907 3.4804 2.0128 3.9317 2.5041 2.4519 1.7802 3.7917 4.3115
H10 2.1689 2.7696 1.0902 2.6588 2.0127 2.5377 3.0610 3.0403 3.7917 1.7802
H11 2.1650 3.4804 1.0907 3.9317 2.0128 2.4519 2.5041 3.7917 4.3115 1.7802
Maximum atom distance is 4.3115Å 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 109.815 C1 C3 F5 109.815
C2 C1 C3 113.500
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.655 C1 C2 H9 111.310
C1 C3 H10 111.655 C1 C3 H11 111.310
C2 C1 H6 109.298 C2 C1 H7 108.649
C3 C1 H6 108.649 C3 C1 H7 109.298
F4 C2 H8 107.238 F4 C2 H9 107.214
F5 C3 H10 107.238 F5 C3 H11 107.214
H6 C1 H7 107.263 H8 C2 H9 109.428
H10 C3 H11 109.428

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