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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

HSEh1PBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6161 0.1475 0.0000   -0.2587 0.0000 0.5783
C2 -0.5623 0.9726 0.0000   1.1137 0.0000 0.1473
H3 1.5505 0.7034 0.0000   -0.3878 0.0000 1.6579
C4 0.6161 -1.1660 0.7476   -1.2998 0.7476 -0.2226
C5 0.6161 -1.1660 -0.7476   -1.2998 -0.7476 -0.2226
C6 -1.5508 1.6734 0.0000   2.2719 0.0000 -0.2089
H7 -2.4209 2.2909 0.0000   3.2919 0.0000 -0.5221
H8 1.5294 -1.4394 1.2673   -2.0734 1.2673 0.3346
H9 -0.2996 -1.4423 1.2602   -0.9605 1.2602 -1.1168
H10 1.5294 -1.4394 -1.2673   -2.0734 -1.2673 0.3346
H11 -0.2996 -1.4423 -1.2602   -0.9605 -1.2602 -1.1168
Atom - Atom Distances (Å)
  C1 C2 H3 C4 C5 C6 H7 H8 H9 H10 H11
C1 1.4385 1.0873 1.5113 1.5113 2.6502 3.7172 2.2268 2.2258 2.2268 2.2258
C2 1.4385 2.1299 2.5536 2.5536 1.2117 2.2787 3.4350 2.7366 3.4350 2.7366
H3 1.0873 2.1299 2.2196 2.2196 3.2495 4.2770 2.4897 3.1009 2.4897 3.1009
C4 1.5113 2.5536 2.2196 1.4952 3.6491 4.6618 1.0858 1.0852 2.2291 2.2240
C5 1.5113 2.5536 2.2196 1.4952 3.6491 4.6618 2.2291 2.2240 1.0858 1.0852
C6 2.6502 1.2117 3.2495 3.6491 3.6491 1.0670 4.5589 3.5862 4.5589 3.5862
H7 3.7172 2.2787 4.2770 4.6618 4.6618 1.0670 5.5792 4.4750 5.5792 4.4750
H8 2.2268 3.4350 2.4897 1.0858 2.2291 4.5589 5.5792 1.8290 2.5346 3.1199
H9 2.2258 2.7366 3.1009 1.0852 2.2240 3.5862 4.4750 1.8290 3.1199 2.5205
H10 2.2268 3.4350 2.4897 2.2291 1.0858 4.5589 5.5792 2.5346 3.1199 1.8290
H11 2.2258 2.7366 3.1009 2.2240 1.0852 3.5862 4.4750 3.1199 2.5205 1.8290
Maximum atom distance is 5.5792Å 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 179.666 C1 C4 C5 60.352
C1 C5 C4 60.352 C2 C1 C4 119.899
C2 C1 C5 119.899 C4 C1 C5 59.296
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H8 117.107 C1 C4 H9 117.065
C1 C5 H10 117.107 C1 C5 H11 117.065
C2 C1 H3 114.250 C2 C6 H7 179.967
H3 C1 C4 116.383 H3 C1 C5 116.383
C4 C5 H10 118.596 C4 C5 H11 118.191
C5 C4 H8 118.596 C5 C4 H9 118.191
H8 C4 H9 114.801 H10 C5 H11 114.801

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