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Geometry for C5H6 (Cyclopropylacetylene) 1A' C1

1910171554
InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2 INChIKey=NPTDXPDGUHAFKC-UHFFFAOYSA-N

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6423 0.0000   0.2651 0.0000 0.5850
C2 -1.0862 -0.3190 0.0000   -1.1210 0.0000 0.1578
H3 -0.3128 1.6855 0.0000   0.4108 0.0000 1.6643
C4 1.2797 0.3300 0.7506   1.3017 0.7506 -0.2277
C5 1.2797 0.3300 -0.7506   1.3017 -0.7506 -0.2277
C6 -1.9889 -1.1314 0.0000   -2.2786 0.0000 -0.2094
H7 -2.7873 -1.8419 0.0000   -3.2991 0.0000 -0.5270
H8 1.7668 1.1506 1.2722   2.0842 1.2722 0.3186
H9 1.3307 -0.6277 1.2622   0.9529 1.2622 -1.1211
H10 1.7668 1.1506 -1.2722   2.0842 -1.2722 0.3186
H11 1.3307 -0.6277 -1.2622   0.9529 -1.2622 -1.1211
Atom - Atom Distances (Å)
  C1 C2 H3 C4 C5 C6 H7 H8 H9 H10 H11
C1 1.4505 1.0891 1.5161 1.5161 2.6649 3.7337 2.2357 2.2309 2.2357 2.2309
C2 1.4505 2.1485 2.5655 2.5655 1.2144 2.2832 3.4522 2.7441 3.4522 2.7441
H3 1.0891 2.1485 2.2219 2.2219 3.2778 4.3087 2.4959 3.1057 2.4959 3.1057
C4 1.5161 2.5655 2.2219 1.5012 3.6582 4.6713 1.0876 1.0870 2.2366 2.2296
C5 1.5161 2.5655 2.2219 1.5012 3.6582 4.6713 2.2366 2.2296 1.0876 1.0870
C6 2.6649 1.2144 3.2778 3.6582 3.6582 1.0688 4.5751 3.5870 4.5751 3.5870
H7 3.7337 2.2832 4.3087 4.6713 4.6713 1.0688 5.5958 4.4750 5.5958 4.4750
H8 2.2357 3.4522 2.4959 1.0876 2.2366 4.5751 5.5958 1.8310 2.5444 3.1266
H9 2.2309 2.7441 3.1057 1.0870 2.2296 3.5870 4.4750 1.8310 3.1266 2.5244
H10 2.2357 3.4522 2.4959 2.2366 1.0876 4.5751 5.5958 2.5444 3.1266 1.8310
H11 2.2309 2.7441 3.1057 2.2296 1.0870 3.5870 4.4750 3.1266 2.5244 1.8310
Maximum atom distance is 5.5958Å between atoms H7 and H8.
picture of Cyclopropylacetylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C6 179.526 C1 C4 C5 60.324
C1 C5 C4 60.324 C2 C1 C4 119.706
C2 C1 C5 119.706 C4 C1 C5 59.353
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H8 117.392 C1 C4 H9 117.011
C1 C5 H10 117.392 C1 C5 H11 117.011
C2 C1 H3 114.816 C2 C6 H7 179.684
H3 C1 C4 116.090 H3 C1 C5 116.090
C4 C5 H10 118.660 C4 C5 H11 118.076
C5 C4 H8 118.660 C5 C4 H9 118.076
H8 C4 H9 114.712 H10 C5 H11 114.712

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