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Geometry for CH2CHCH3 (Propene) 1A' CS

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

B3PW91/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1330 -0.5001 0.0000   1.2273 0.1657 0.0000
C2 0.0000 0.4714 0.0000   -0.1309 -0.4528 0.0000
C3 1.2864 0.1469 0.0000   -1.2765 0.2162 0.0000
H4 1.6095 -0.8890 0.0000   -1.2992 1.3011 0.0000
H5 2.0615 0.9032 0.0000   -2.2313 -0.2950 0.0000
H6 -0.2721 1.5245 0.0000   -0.1621 -1.5401 0.0000
H7 -0.7761 -1.5309 0.0000   1.1708 1.2550 0.0000
H8 -1.7716 -0.3583 0.8766   1.8014 -0.1479 0.8766
H9 -1.7716 -0.3583 -0.8766   1.8014 -0.1479 -0.8766
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C1 1.4925 2.5043 2.7699 3.4891 2.2000 1.0908 1.0938 1.0938
C2 1.4925 1.3267 2.1074 2.1063 1.0877 2.1474 2.1437 2.1437
C3 2.5043 1.3267 1.0851 1.0830 2.0800 2.6587 3.2210 3.2210
H4 2.7699 2.1074 1.0851 1.8483 3.0602 2.4704 3.5330 3.5330
H5 3.4891 2.1063 1.0830 1.8483 2.4149 3.7386 4.1295 4.1295
H6 2.2000 1.0877 2.0800 3.0602 2.4149 3.0966 2.5616 2.5616
H7 1.0908 2.1474 2.6587 2.4704 3.7386 3.0966 1.7704 1.7704
H8 1.0938 2.1437 3.2210 3.5330 4.1295 2.5616 1.7704 1.7533
H9 1.0938 2.1437 3.2210 3.5330 4.1295 2.5616 1.7704 1.7533
Maximum atom distance is 4.1295Å 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 125.229
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 116.126 C2 C1 H7 111.515
C2 C1 H8 111.029 C2 C1 H9 111.029
C2 C3 H4 121.484 C2 C3 H5 121.545
C3 C2 H6 118.645 H4 C3 H5 116.971
H7 C1 H8 108.272 H7 C1 H9 108.272
H8 C1 H9 106.534

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