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Geometry for CH2CHCH3 (Propene) 1A' CS

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

PBE1PBE/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1317 -0.4978 0.0000   -1.2251 -0.1663 0.0000
C2 0.0000 0.4719 0.0000   0.1302 0.4536 0.0000
C3 1.2847 0.1441 0.0000   1.2746 -0.2159 0.0000
H4 1.6028 -0.8936 0.0000   1.2941 -1.3011 0.0000
H5 2.0620 0.8985 0.0000   2.2299 0.2947 0.0000
H6 -0.2697 1.5258 0.0000   0.1618 1.5410 0.0000
H7 -0.7731 -1.5283 0.0000   -1.1647 -1.2556 0.0000
H8 -1.7701 -0.3560 0.8769   -1.7996 0.1462 0.8769
H9 -1.7701 -0.3560 -0.8769   -1.7996 0.1462 -0.8769
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.4903 2.5002 2.7630 3.4856 2.1996 1.0911 1.0939 1.0939
C2 1.4903 1.3259 2.1056 2.1057 1.0879 2.1444 2.1419 2.1419
C3 2.5002 1.3259 1.0854 1.0832 2.0797 2.6517 3.2173 3.2173
H4 2.7630 2.1056 1.0854 1.8500 3.0594 2.4592 3.5262 3.5262
H5 3.4856 2.1057 1.0832 1.8500 2.4146 3.7319 4.1265 4.1265
H6 2.1996 1.0879 2.0797 3.0594 2.4146 3.0953 2.5615 2.5615
H7 1.0911 2.1444 2.6517 2.4592 3.7319 3.0953 1.7712 1.7712
H8 1.0939 2.1419 3.2173 3.5262 4.1265 2.5615 1.7712 1.7538
H9 1.0939 2.1419 3.2173 3.5262 4.1265 2.5615 1.7712 1.7538
Maximum atom distance is 4.1265Å 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 125.094
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.240 C2 C1 H7 111.407
C2 C1 H8 111.027 C2 C1 H9 111.027
C2 C3 H4 121.355 C2 C3 H5 121.544
C3 C2 H6 118.666 H4 C3 H5 117.101
H7 C1 H8 108.315 H7 C1 H9 108.315
H8 C1 H9 106.570

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