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Geometry for CH2CHCH3 (Propene) 1A' CS

1910171554
InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 INChIKey=QQONPFPTGQHPMA-UHFFFAOYSA-N

PBEPBEultrafine/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1395 -0.4975 0.0000   -1.2320 -0.1677 0.0000
C2 0.0000 0.4739 0.0000   0.1293 0.4559 0.0000
C3 1.2942 0.1420 0.0000   1.2838 -0.2165 0.0000
H4 1.6134 -0.9030 0.0000   1.3058 -1.3089 0.0000
H5 2.0782 0.8998 0.0000   2.2448 0.2986 0.0000
H6 -0.2702 1.5354 0.0000   0.1590 1.5509 0.0000
H7 -0.7826 -1.5364 0.0000   -1.1721 -1.2645 0.0000
H8 -1.7834 -0.3533 0.8819   -1.8121 0.1468 0.8819
H9 -1.7834 -0.3533 -0.8819   -1.8121 0.1468 -0.8819
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.4973 2.5163 2.7826 3.5080 2.2110 1.0985 1.1015 1.1015
C2 1.4973 1.3360 2.1210 2.1214 1.0954 2.1572 2.1546 2.1546
C3 2.5163 1.3360 1.0927 1.0903 2.0949 2.6702 3.2395 3.2395
H4 2.7826 2.1210 1.0927 1.8617 3.0812 2.4783 3.5522 3.5522
H5 3.5080 2.1214 1.0903 1.8617 2.4328 3.7575 4.1545 4.1545
H6 2.2110 1.0954 2.0949 3.0812 2.4328 3.1142 2.5758 2.5758
H7 1.0985 2.1572 2.6702 2.4783 3.7575 3.1142 1.7830 1.7830
H8 1.1015 2.1546 3.2395 3.5522 4.1545 2.5758 1.7830 1.7639
H9 1.1015 2.1546 3.2395 3.5522 4.1545 2.5758 1.7830 1.7639
Maximum atom distance is 4.1545Å between atoms H5 and H8.
picture of Propene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 125.172
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.167 C2 C1 H7 111.485
C2 C1 H8 111.095 C2 C1 H9 111.095
C2 C3 H4 121.367 C2 C3 H5 121.594
C3 C2 H6 118.660 H4 C3 H5 117.039
H7 C1 H8 108.288 H7 C1 H9 108.288
H8 C1 H9 106.394

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