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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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6137 0.1528 0.0000   -0.3739 -0.4867 0.1528
C2 -0.5572 0.9788 0.0000   0.3395 0.4419 0.9788
H3 1.5594 0.6981 0.0000   -0.9501 -1.2365 0.6981
C4 0.6137 -1.1731 0.7500   0.2208 -0.9436 -1.1731
C5 0.6137 -1.1731 -0.7500   -0.9686 -0.0297 -1.1731
C6 -1.5478 1.6786 0.0000   0.9430 1.2273 1.6786
H7 -2.4211 2.2956 0.0000   1.4751 1.9198 2.2956
H8 1.5299 -1.4446 1.2722   0.0767 -1.9883 -1.4446
H9 -0.3074 -1.4446 1.2618   1.1879 -0.5250 -1.4446
H10 1.5299 -1.4446 -1.2722   -1.9410 -0.4380 -1.4446
H11 -0.3074 -1.4446 -1.2618   -0.8133 1.0126 -1.4446
Atom - Atom Distances (Å)
  C1 C2 H3 C4 C5 C6 H7 H8 H9 H10 H11
C1 1.4330 1.0916 1.5233 1.5233 2.6458 3.7150 2.2382 2.2344 2.2382 2.2344
C2 1.4330 2.1352 2.5620 2.5620 1.2128 2.2821 3.4420 2.7436 3.4420 2.7436
H3 1.0916 2.1352 2.2267 2.2267 3.2582 4.2891 2.4921 3.1094 2.4921 3.1094
C4 1.5233 2.5620 2.2267 1.5000 3.6560 4.6694 1.0890 1.0882 2.2366 2.2292
C5 1.5233 2.5620 2.2267 1.5000 3.6560 4.6694 2.2366 2.2292 1.0890 1.0882
C6 2.6458 1.2128 3.2582 3.6560 3.6560 1.0692 4.5656 3.5895 4.5656 3.5895
H7 3.7150 2.2821 4.2891 4.6694 4.6694 1.0692 5.5873 4.4775 5.5873 4.4775
H8 2.2382 3.4420 2.4921 1.0890 2.2366 4.5656 5.5873 1.8374 2.5445 3.1300
H9 2.2344 2.7436 3.1094 1.0882 2.2292 3.5895 4.4775 1.8374 3.1300 2.5236
H10 2.2382 3.4420 2.4921 2.2366 1.0890 4.5656 5.5873 2.5445 3.1300 1.8374
H11 2.2344 2.7436 3.1094 2.2292 1.0882 3.5895 4.4775 3.1300 2.5236 1.8374
Maximum atom distance is 5.5873Å 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 179.962 C1 C4 C5 60.505
C1 C5 C4 60.505 C2 C1 C4 120.114
C2 C1 C5 120.114 C4 C1 C5 58.989
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H8 116.946 C1 C4 H9 116.663
C1 C5 H10 116.946 C1 C5 H11 116.663
C2 C1 H3 114.832 C2 C6 H7 179.995
H3 C1 C4 115.771 H3 C1 C5 115.771
C4 C5 H10 118.658 C4 C5 H11 118.057
C5 C4 H8 118.658 C5 C4 H9 118.057
H8 C4 H9 115.111 H10 C5 H11 115.111

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