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Geometry for C5H6 (3-Penten-1-yne, (Z)-) 1A' CS

1910171554
InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3/b5-4- INChIKey=XAJOPMVSQIBJCW-PLNGDYQASA-N

HF/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 3.1413 -0.9245 0.0000   3.0882 -1.0887 0.0000
C2 2.2344 -0.3883 0.0000   2.2108 -0.5055 0.0000
C3 1.2138 0.2116 0.0000   1.2232 0.1474 0.0000
H4 0.1275 2.0458 0.0000   0.2351 2.0362 0.0000
C5 0.0000 0.9798 0.0000   0.0516 0.9785 0.0000
H6 -2.0400 1.1657 0.0000   -1.9758 1.2715 0.0000
C7 -1.2193 0.4701 0.0000   -1.1928 0.5337 0.0000
H8 -0.7136 -1.6163 0.0000   -0.7977 -1.5765 0.0000
H9 -2.1866 -1.2145 0.8728   -2.2475 -1.0976 0.8728
H10 -2.1866 -1.2145 -0.8728   -2.2475 -1.0976 -0.8728
C11 -1.5859 -0.9801 0.0000   -1.6353 -0.8953 0.0000
Atom - Atom Distances (Å)
  H1 C2 C3 H4 C5 H6 C7 H8 H9 H10 C11
H1 1.0536 2.2374 4.2315 3.6735 5.5871 4.5782 3.9164 5.4067 5.4067 4.7276
C2 1.0536 1.1839 3.2193 2.6200 4.5481 3.5587 3.1935 4.5814 4.5814 3.8659
C3 2.2374 1.1839 2.1317 1.4365 3.3908 2.4467 2.6563 3.7892 3.7892 3.0428
H4 4.2315 3.2193 2.1317 1.0736 2.3394 2.0729 3.7575 4.0922 4.0922 3.4774
C5 3.6735 2.6200 1.4365 1.0736 2.0485 1.3215 2.6924 3.2184 3.2184 2.5212
H6 5.5871 4.5481 3.3908 2.3394 2.0485 1.0759 3.0821 2.5394 2.5394 2.1934
C7 4.5782 3.5587 2.4467 2.0729 1.3215 1.0759 2.1468 2.1296 2.1296 1.4959
H8 3.9164 3.1935 2.6563 3.7575 2.6924 3.0821 2.1468 1.7587 1.7587 1.0797
H9 5.4067 4.5814 3.7892 4.0922 3.2184 2.5394 2.1296 1.7587 1.7457 1.0851
H10 5.4067 4.5814 3.7892 4.0922 3.2184 2.5394 2.1296 1.7587 1.7457 1.0851
C11 4.7276 3.8659 3.0428 3.4774 2.5212 2.1934 1.4959 1.0797 1.0851 1.0851
Maximum atom distance is 5.5871Å between atoms H1 and H6.
picture of 3-Penten-1-yne, (Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 C5 178.118 C3 C5 C7 124.982
C5 C7 C11 126.877
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C3 179.854 C3 C5 H4 115.507
H4 C5 C7 119.511 C5 C7 H6 117.030
H6 C7 C11 116.093 C7 C11 H8 111.913
C7 C11 H9 110.184 C7 C11 H10 110.184
H8 C11 H9 108.662 H8 C11 H10 108.662
H9 C11 H10 107.095

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