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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6150 0.1514 0.0000   -0.3750 -0.4874 0.1514
C2 -0.5582 0.9832 0.0000   0.3404 0.4424 0.9832
H3 1.5678 0.6949 0.0000   -0.9560 -1.2425 0.6949
C4 0.6150 -1.1796 0.7517   0.2208 -0.9458 -1.1796
C5 0.6150 -1.1796 -0.7517   -0.9708 -0.0290 -1.1796
C6 -1.5520 1.6921 0.0000   0.9464 1.2300 1.6921
H7 -2.4277 2.3131 0.0000   1.4804 1.9241 2.3131
H8 1.5346 -1.4522 1.2782   0.0772 -1.9956 -1.4522
H9 -0.3087 -1.4544 1.2681   1.1933 -0.5286 -1.4544
H10 1.5346 -1.4522 -1.2782   -1.9488 -0.4368 -1.4522
H11 -0.3087 -1.4544 -1.2681   -0.8168 1.0179 -1.4544
Atom - Atom Distances (Å)
  C1 C2 H3 C4 C5 C6 H7 H8 H9 H10 H11
C1 1.4381 1.0969 1.5286 1.5286 2.6588 3.7324 2.2475 2.2450 2.2475 2.2450
C2 1.4381 2.1454 2.5728 2.5728 1.2207 2.2943 3.4561 2.7590 3.4561 2.7590
H3 1.0969 2.1454 2.2331 2.2331 3.2752 4.3107 2.4990 3.1223 2.4990 3.1223
C4 1.5286 2.5728 2.2331 1.5034 3.6752 4.6928 1.0941 1.0933 2.2451 2.2379
C5 1.5286 2.5728 2.2331 1.5034 3.6752 4.6928 2.2451 2.2379 1.0941 1.0933
C6 2.6588 1.2207 3.2752 3.6752 3.6752 1.0736 4.5877 3.6130 4.5877 3.6130
H7 3.7324 2.2943 4.3107 4.6928 4.6928 1.0736 5.6135 4.5047 5.6135 4.5047
H8 2.2475 3.4561 2.4990 1.0941 2.2451 4.5877 5.6135 1.8433 2.5563 3.1434
H9 2.2450 2.7590 3.1223 1.0933 2.2379 3.6130 4.5047 1.8433 3.1434 2.5361
H10 2.2475 3.4561 2.4990 2.2451 1.0941 4.5877 5.6135 2.5563 3.1434 1.8433
H11 2.2450 2.7590 3.1223 2.2379 1.0933 3.6130 4.5047 3.1434 2.5361 1.8433
Maximum atom distance is 5.6135Å 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 179.838 C1 C4 C5 60.544
C1 C5 C4 60.544 C2 C1 C4 120.240
C2 C1 C5 120.240 C4 C1 C5 58.912
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H8 116.972 C1 C4 H9 116.815
C1 C5 H10 116.972 C1 C5 H11 116.815
C2 C1 H3 114.962 C2 C6 H7 179.847
H3 C1 C4 115.558 H3 C1 C5 115.558
C4 C5 H10 118.760 C4 C5 H11 118.183
C5 C4 H8 118.760 C5 C4 H9 118.183
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.