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Geometry for CH2CHCH2F (Allyl Fluoride) 1A' CS cis

1910171554
InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2 INChIKey=QCMKXHXKNIOBBC-UHFFFAOYSA-N

B3LYPultrafine/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.9394 -0.2092 0.0000   0.3639 -0.8910 0.0000
C2 0.0000 0.9507 0.0000   0.7809 0.5422 0.0000
C3 1.3212 0.8614 0.0000   -0.0460 1.5765 0.0000
F4 -0.2662 -1.4237 0.0000   -1.0176 -1.0306 0.0000
H5 1.9417 1.7465 0.0000   0.3273 2.5910 0.0000
H6 1.8188 -0.0983 0.0000   -1.1180 1.4379 0.0000
H7 -0.4882 1.9206 0.0000   1.8561 0.6943 0.0000
H8 -1.5836 -0.1863 0.8847   0.7501 -1.4070 0.8847
H9 -1.5836 -0.1863 -0.8847   0.7501 -1.4070 -0.8847
Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9
C1 1.4926 2.5013 1.3885 3.4821 2.7604 2.1771 1.0947 1.0947
C2 1.4926 1.3242 2.3892 2.0984 2.0996 1.0859 2.1408 2.1408
C3 2.5013 1.3242 2.7823 1.0809 1.0810 2.0967 3.2122 3.2122
F4 1.3885 2.3892 2.7823 3.8633 2.4706 3.3516 2.0123 2.0123
H5 3.4821 2.0984 1.0809 3.8633 1.8489 2.4361 4.1165 4.1165
H6 2.7604 2.0996 1.0810 2.4706 1.8489 3.0656 3.5166 3.5166
H7 2.1771 1.0859 2.0967 3.3516 2.4361 3.0656 2.5341 2.5341
H8 1.0947 2.1408 3.2122 2.0123 4.1165 3.5166 2.5341 1.7695
H9 1.0947 2.1408 3.2122 2.0123 4.1165 3.5166 2.5341 1.7695
Maximum atom distance is 4.1165Å between atoms H5 and H8.
picture of Allyl Fluoride
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 125.136 C2 C1 F4 111.998
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.279 C2 C1 H8 110.737
C2 C1 H9 110.737 C2 C3 H5 121.162
C2 C3 H6 121.272 C3 C2 H7 120.585
F4 C1 H8 107.676 F4 C1 H9 107.676
H5 C3 H6 117.566

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