return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C5H8 (Ethenylcyclopropane) 1A' CS

1910171554
InChI=1S/C5H8/c1-2-5-3-4-5/h2,5H,1,3-4H2 INChIKey=YIWFBNMYFYINAD-UHFFFAOYSA-N

BLYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3946 0.2876 0.0000   0.0478 -0.3917 0.2876
C2 0.2638 -1.0803 0.0000   -0.0319 0.2618 -1.0803
C3 -0.4122 -2.2514 0.0000   0.0499 -0.4092 -2.2514
C4 0.2638 1.4729 0.7688   0.7312 0.3549 1.4729
C5 0.2638 1.4729 -0.7688   -0.7951 0.1688 1.4729
H6 -1.5006 0.2695 0.0000   0.1816 -1.4896 0.2695
H7 1.3725 -1.0786 0.0000   -0.1661 1.3624 -1.0786
H8 0.1105 -3.2234 0.0000   -0.0134 0.1097 -3.2234
H9 -1.5157 -2.2876 0.0000   0.1834 -1.5046 -2.2876
H10 -0.4064 2.1750 1.2935   1.3331 -0.2469 2.1750
H11 1.2197 1.2798 1.2846   1.1276 1.3662 1.2798
H12 -0.4064 2.1750 -1.2935   -1.2348 -0.5599 2.1750
H13 1.2197 1.2798 -1.2846   -1.4228 1.0553 1.2798
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5181 2.5391 1.5587 1.5587 1.1061 2.2337 3.5472 2.8086 2.2881 2.2893 2.2881 2.2893
C2 1.5181 1.3522 2.6665 2.6665 2.2215 1.1087 2.1486 2.1504 3.5664 2.8520 3.5664 2.8520
C3 2.5391 1.3522 3.8625 3.8625 2.7459 2.1356 1.1036 1.1041 4.6116 4.0967 4.6116 4.0967
C4 1.5587 2.6665 3.8625 1.5376 2.2699 2.8863 4.7613 4.2307 1.1033 1.1033 2.2793 2.2733
C5 1.5587 2.6665 3.8625 1.5376 2.2699 2.8863 4.7613 4.2307 2.2793 2.2733 1.1033 1.1033
H6 1.1061 2.2215 2.7459 2.2699 2.2699 3.1737 3.8466 2.5572 2.5498 3.1735 2.5498 3.1735
H7 2.2337 1.1087 2.1356 2.8863 2.8863 3.1737 2.4885 3.1310 3.9273 2.6899 3.9273 2.6899
H8 3.5472 2.1486 1.1036 4.7613 4.7613 3.8466 2.4885 1.8762 5.5752 4.8124 5.5752 4.8124
H9 2.8086 2.1504 1.1041 4.2307 4.2307 2.5572 3.1310 1.8762 4.7769 4.6753 4.7769 4.6753
H10 2.2881 3.5664 4.6116 1.1033 2.2793 2.5498 3.9273 5.5752 4.7769 1.8563 2.5869 3.1768
H11 2.2893 2.8520 4.0967 1.1033 2.2733 3.1735 2.6899 4.8124 4.6753 1.8563 3.1768 2.5692
H12 2.2881 3.5664 4.6116 2.2793 1.1033 2.5498 3.9273 5.5752 4.7769 2.5869 3.1768 1.8563
H13 2.2893 2.8520 4.0967 2.2733 1.1033 3.1735 2.6899 4.8124 4.6753 3.1768 2.5692 1.8563
Maximum atom distance is 5.5752Å between atoms H8 and H10.
picture of Ethenylcyclopropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 124.303 C1 C4 C5 60.446
C1 C5 C4 60.446 C2 C1 C4 120.132
C2 C1 C5 120.132
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 115.616 C1 C4 H10 117.509
C1 C4 H11 117.611 C1 C5 H12 117.509
C1 C5 H13 117.611 C2 C1 H6 114.766
C2 C3 H8 121.736 C2 C3 H9 121.871
C3 C2 H7 120.082 C4 C1 H6 115.772
C4 C5 H12 118.394 C4 C5 H13 117.873
C5 C1 H6 115.772 C5 C4 H10 118.394
C5 C4 H11 117.873 H8 C3 H9 116.392
H10 C4 H11 114.543 H12 C5 H13 114.543

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