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Geometry for CH2CHCH3 (Propene) 1A' CS

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

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1387 -0.4962 0.0000   -1.2308 -0.1675 0.0000
C2 0.0000 0.4723 0.0000   0.1286 0.4545 0.0000
C3 1.2923 0.1411 0.0000   1.2819 -0.2161 0.0000
H4 1.6128 -0.9021 0.0000   1.3063 -1.3070 0.0000
H5 2.0740 0.8996 0.0000   2.2406 0.3010 0.0000
H6 -0.2682 1.5329 0.0000   0.1592 1.5480 0.0000
H7 -0.7825 -1.5335 0.0000   -1.1704 -1.2626 0.0000
H8 -1.7789 -0.3499 0.8819   -1.8069 0.1476 0.8819
H9 -1.7789 -0.3499 -0.8819   -1.8069 0.1476 -0.8819
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.4949 2.5132 2.7813 3.5028 2.2079 1.0967 1.0996 1.0996
C2 1.4949 1.3341 2.1190 2.1176 1.0939 2.1530 2.1490 2.1490
C3 2.5132 1.3341 1.0912 1.0892 2.0910 2.6663 3.2328 3.2328
H4 2.7813 2.1190 1.0912 1.8597 3.0769 2.4772 3.5477 3.5477
H5 3.5028 2.1176 1.0892 1.8597 2.4264 3.7523 4.1453 4.1453
H6 2.2079 1.0939 2.0910 3.0769 2.4264 3.1092 2.5699 2.5699
H7 1.0967 2.1530 2.6663 2.4772 3.7523 3.1092 1.7809 1.7809
H8 1.0996 2.1490 3.2328 3.5477 4.1453 2.5699 1.7809 1.7639
H9 1.0996 2.1490 3.2328 3.5477 4.1453 2.5699 1.7809 1.7639
Maximum atom distance is 4.1453Å 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 125.240
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.189 C2 C1 H7 111.432
C2 C1 H8 110.931 C2 C1 H9 110.931
C2 C3 H4 121.456 C2 C3 H5 121.487
C3 C2 H6 118.570 H4 C3 H5 117.058
H7 C1 H8 108.358 H7 C1 H9 108.358
H8 C1 H9 106.659

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