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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

PBE1PBE/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6151 0.1506 0.0000   -0.2564 0.0000 0.5790
C2 -0.5608 0.9750 0.0000   1.1146 0.0000 0.1514
H3 1.5556 0.6978 0.0000   -0.3974 0.0000 1.6580
C4 0.6151 -1.1665 0.7465   -1.2993 0.7465 -0.2253
C5 0.6151 -1.1665 -0.7465   -1.2993 -0.7465 -0.2253
C6 -1.5490 1.6704 0.0000   2.2687 0.0000 -0.2065
H7 -2.4223 2.2830 0.0000   3.2872 0.0000 -0.5239
H8 1.5282 -1.4390 1.2675   -2.0728 1.2675 0.3313
H9 -0.3015 -1.4406 1.2589   -0.9566 1.2589 -1.1185
H10 1.5282 -1.4390 -1.2675   -2.0728 -1.2675 0.3313
H11 -0.3015 -1.4406 -1.2589   -0.9566 -1.2589 -1.1185
Atom - Atom Distances (Å)
  C1 C2 H3 C4 C5 C6 H7 H8 H9 H10 H11
C1 1.4361 1.0881 1.5139 1.5139 2.6444 3.7112 2.2287 2.2264 2.2287 2.2264
C2 1.4361 2.1344 2.5546 2.5546 1.2083 2.2751 3.4348 2.7363 3.4348 2.7363
H3 1.0881 2.1344 2.2175 2.2175 3.2533 4.2821 2.4846 3.0994 2.4846 3.0994
C4 1.5139 2.5546 2.2175 1.4930 3.6453 4.6564 1.0860 1.0853 2.2280 2.2219
C5 1.5139 2.5546 2.2175 1.4930 3.6453 4.6564 2.2280 2.2219 1.0860 1.0853
C6 2.6444 1.2083 3.2533 3.6453 3.6453 1.0668 4.5545 3.5804 4.5545 3.5804
H7 3.7112 2.2751 4.2821 4.6564 4.6564 1.0668 5.5737 4.4663 5.5737 4.4663
H8 2.2287 3.4348 2.4846 1.0860 2.2280 4.5545 5.5737 1.8297 2.5350 3.1194
H9 2.2264 2.7363 3.0994 1.0853 2.2219 3.5804 4.4663 1.8297 3.1194 2.5178
H10 2.2287 3.4348 2.4846 2.2280 1.0860 4.5545 5.5737 2.5350 3.1194 1.8297
H11 2.2264 2.7363 3.0994 2.2219 1.0853 3.5804 4.4663 3.1194 2.5178 1.8297
Maximum atom distance is 5.5737Å 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 179.904 C1 C4 C5 60.455
C1 C5 C4 60.455 C2 C1 C4 119.964
C2 C1 C5 119.964 C4 C1 C5 59.089
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H8 117.058 C1 C4 H9 116.906
C1 C5 H10 117.058 C1 C5 H11 116.906
C2 C1 H3 114.770 C2 C6 H7 179.918
H3 C1 C4 115.946 H3 C1 C5 115.946
C4 C5 H10 118.667 C4 C5 H11 118.172
C5 C4 H8 118.667 C5 C4 H9 118.172
H8 C4 H9 114.849 H10 C5 H11 114.849

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