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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

mPW1PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3903 0.2856 0.0000   0.0475 -0.3874 0.2856
C2 0.2522 -1.0369 0.0000   -0.0307 0.2503 -1.0369
C3 -0.3859 -2.2024 0.0000   0.0470 -0.3830 -2.2024
C4 0.2522 1.4313 0.7468   0.7106 0.3412 1.4313
C5 0.2522 1.4313 -0.7468   -0.7720 0.1595 1.4313
H6 -1.4752 0.2661 0.0000   0.1795 -1.4643 0.2661
H7 1.3418 -1.0268 0.0000   -0.1633 1.3319 -1.0268
H8 0.1501 -3.1438 0.0000   -0.0183 0.1489 -3.1438
H9 -1.4699 -2.2574 0.0000   0.1788 -1.4589 -2.2574
H10 -0.4012 2.1221 1.2654   1.3048 -0.2443 2.1221
H11 1.1867 1.2319 1.2579   1.1041 1.3310 1.2319
H12 -0.4012 2.1221 -1.2654   -1.2071 -0.5522 2.1221
H13 1.1867 1.2319 -1.2579   -1.3929 1.0249 1.2319
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.4703 2.4880 1.5111 1.5111 1.0851 2.1733 3.4717 2.7627 2.2303 2.2282 2.2303 2.2282
C2 1.4703 1.3288 2.5787 2.5787 2.1638 1.0897 2.1094 2.1107 3.4652 2.7573 3.4652 2.7573
C3 2.4880 1.3288 3.7642 3.7642 2.6982 2.0898 1.0833 1.0853 4.5059 3.9812 4.5059 3.9812
C4 1.5111 2.5787 3.7642 1.4937 2.2135 2.7906 4.6368 4.1388 1.0831 1.0837 2.2256 2.2208
C5 1.5111 2.5787 3.7642 1.4937 2.2135 2.7906 4.6368 4.1388 2.2256 2.2208 1.0831 1.0837
H6 1.0851 2.1638 2.6982 2.2135 2.2135 3.0996 3.7774 2.5235 2.4899 3.0986 2.4899 3.0986
H7 2.1733 1.0897 2.0898 2.7906 2.7906 3.0996 2.4294 3.0692 3.8152 2.5900 3.8152 2.5900
H8 3.4717 2.1094 1.0833 4.6368 4.6368 3.7774 2.4294 1.8466 5.4438 4.6694 5.4438 4.6694
H9 2.7627 2.1107 1.0853 4.1388 4.1388 2.5235 3.0692 1.8466 4.6822 4.5623 4.6822 4.5623
H10 2.2303 3.4652 4.5059 1.0831 2.2256 2.4899 3.8152 5.4438 4.6822 1.8205 2.5307 3.1114
H11 2.2282 2.7573 3.9812 1.0837 2.2208 3.0986 2.5900 4.6694 4.5623 1.8205 3.1114 2.5158
H12 2.2303 3.4652 4.5059 2.2256 1.0831 2.4899 3.8152 5.4438 4.6822 2.5307 3.1114 1.8205
H13 2.2282 2.7573 3.9812 2.2208 1.0837 3.0986 2.5900 4.6694 4.5623 3.1114 2.5158 1.8205
Maximum atom distance is 5.4438Å 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 125.387 C1 C4 C5 60.380
C1 C5 C4 60.380 C2 C1 C4 119.746
C2 C1 C5 119.746
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 115.387 C1 C4 H10 117.625
C1 C4 H11 117.403 C1 C5 H12 117.625
C1 C5 H13 117.403 C2 C1 H6 114.883
C2 C3 H8 121.646 C2 C3 H9 121.603
C3 C2 H7 119.227 C4 C1 H6 116.027
C4 C5 H12 118.605 C4 C5 H13 118.138
C5 C1 H6 116.027 C5 C4 H10 118.605
C5 C4 H11 118.138 H8 C3 H9 116.751
H10 C4 H11 114.323 H12 C5 H13 114.323

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