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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/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1360 -0.4979 0.0000   1.2273 0.1792 0.0000
C2 0.0000 0.4744 0.0000   -0.1256 -0.4574 0.0000
C3 1.2895 0.1434 0.0000   -1.2814 0.2033 0.0000
H4 1.6093 -0.8970 0.0000   -1.3143 1.2912 0.0000
H5 2.0730 0.8962 0.0000   -2.2363 -0.3152 0.0000
H6 -0.2721 1.5309 0.0000   -0.1430 -1.5483 0.0000
H7 -0.7770 -1.5321 0.0000   1.1550 1.2716 0.0000
H8 -1.7770 -0.3585 0.8801   1.8085 -0.1249 0.8801
H9 -1.7770 -0.3585 -0.8801   1.8085 -0.1249 -0.8801
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.4952 2.5088 2.7742 3.4987 2.2050 1.0948 1.0977 1.0977
C2 1.4952 1.3313 2.1144 2.1155 1.0910 2.1517 2.1508 2.1508
C3 2.5088 1.3313 1.0884 1.0866 2.0890 2.6604 3.2295 3.2295
H4 2.7742 2.1144 1.0884 1.8522 3.0716 2.4693 3.5400 3.5400
H5 3.4987 2.1155 1.0866 1.8522 2.4294 3.7442 4.1438 4.1438
H6 2.2050 1.0910 2.0890 3.0716 2.4294 3.1043 2.5708 2.5708
H7 1.0948 2.1517 2.6604 2.4693 3.7442 3.1043 1.7754 1.7754
H8 1.0977 2.1508 3.2295 3.5400 4.1438 2.5708 1.7754 1.7603
H9 1.0977 2.1508 3.2295 3.5400 4.1438 2.5708 1.7754 1.7603
Maximum atom distance is 4.1438Å 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 125.045
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.115 C2 C1 H7 111.415
C2 C1 H8 111.168 C2 C1 H9 111.168
C2 C3 H4 121.484 C2 C3 H5 121.746
C3 C2 H6 118.840 H4 C3 H5 116.770
H7 C1 H8 108.145 H7 C1 H9 108.145
H8 C1 H9 106.607

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