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Geometry for (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 0.6420 0.0000   -0.0000 -0.0000 0.6420
C2 -1.0854 -0.3203 0.0000   0.9972 -0.4285 -0.3203
H3 -0.3125 1.6789 0.0000   0.2871 -0.1234 1.6789
C4 1.2790 0.3314 0.7501   -0.8790 1.1941 0.3314
C5 1.2790 0.3314 -0.7501   -1.4712 -0.1842 0.3314
C6 -1.9879 -1.1332 0.0000   1.8265 -0.7848 -1.1332
H7 -2.7813 -1.8413 0.0000   2.5554 -1.0980 -1.8413
H8 1.7624 1.1490 1.2667   -1.1192 1.8596 1.1490
H9 1.3304 -0.6218 1.2569   -0.7261 1.6801 -0.6218
H10 1.7624 1.1490 -1.2667   -2.1193 -0.4680 1.1490
H11 1.3304 -0.6218 -1.2569   -1.7185 -0.6297 -0.6218
Atom - Atom Distances (Å)
  C1 C2 H3 C4 C5 C6 H7 H8 H9 H10 H11
C1 1.4506 1.0830 1.5149 1.5149 2.6652 3.7286 2.2288 2.2242 2.2288 2.2242
C2 1.4506 2.1434 2.5647 2.5647 1.2146 2.2780 3.4458 2.7398 3.4458 2.7398
H3 1.0830 2.1434 2.2162 2.2162 3.2734 4.2996 2.4881 3.0939 2.4881 3.0939
C4 1.5149 2.5647 2.2162 1.5002 3.6579 4.6657 1.0813 1.0808 2.2293 2.2225
C5 1.5149 2.5647 2.2162 1.5002 3.6579 4.6657 2.2293 2.2225 1.0813 1.0808
C6 2.6652 1.2146 3.2734 3.6579 3.6579 1.0634 4.5692 3.5850 4.5692 3.5850
H7 3.7286 2.2780 4.2996 4.6657 4.6657 1.0634 5.5849 4.4691 5.5849 4.4691
H8 2.2288 3.4458 2.4881 1.0813 2.2293 4.5692 5.5849 1.8228 2.5334 3.1131
H9 2.2242 2.7398 3.0939 1.0808 2.2225 3.5850 4.4691 1.8228 3.1131 2.5139
H10 2.2288 3.4458 2.4881 2.2293 1.0813 4.5692 5.5849 2.5334 3.1131 1.8228
H11 2.2242 2.7398 3.0939 2.2225 1.0808 3.5850 4.4691 3.1131 2.5139 1.8228
Maximum atom distance is 5.5849Å 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 179.552 C1 C4 C5 60.321
C1 C5 C4 60.321 C2 C1 C4 119.715
C2 C1 C5 119.715 C4 C1 C5 59.357
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H8 117.320 C1 C4 H9 116.948
C1 C5 H10 117.320 C1 C5 H11 116.948
C2 C1 H3 114.788 C2 C6 H7 179.740
H3 C1 C4 116.103 H3 C1 C5 116.103
C4 C5 H10 118.540 C4 C5 H11 117.968
C5 C4 H8 118.540 C5 C4 H9 117.968
H8 C4 H9 114.936 H10 C5 H11 114.936

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