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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

MP2/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 3.2167 -0.9645 0.0000   -3.1668 1.1175 0.0000
C2 2.2983 -0.4128 0.0000   -2.2759 0.5224 0.0000
C3 1.2279 0.2295 0.0000   -1.2375 -0.1705 0.0000
H4 0.1183 2.1034 0.0000   -0.2189 -2.0953 0.0000
C5 0.0000 1.0139 0.0000   -0.0486 -1.0127 0.0000
H6 -2.1130 1.1836 0.0000   2.0538 -1.2834 0.0000
C7 -1.2680 0.4824 0.0000   1.2434 -0.5426 0.0000
H8 -0.6958 -1.6241 0.0000   0.7728 1.5889 0.0000
H9 -2.2097 -1.2674 0.8916   2.2678 1.1601 0.8916
H10 -2.2097 -1.2674 -0.8916   2.2678 1.1601 -0.8916
C11 -1.6094 -1.0069 0.0000   1.6558 0.9287 0.0000
Atom - Atom Distances (Å)
  H1 C2 C3 H4 C5 H6 C7 H8 H9 H10 C11
H1 1.0714 2.3197 4.3603 3.7764 5.7463 4.7123 3.9677 5.5075 5.5075 4.8263
C2 1.0714 1.2483 3.3293 2.7051 4.6912 3.6769 3.2299 4.6741 4.6741 3.9526
C3 2.3197 1.2483 2.1778 1.4571 3.4745 2.5087 2.6715 3.8539 3.8539 3.0950
H4 4.3603 3.3293 2.1778 1.0959 2.4134 2.1330 3.8154 4.1924 4.1924 3.5580
C5 3.7764 2.7051 1.4571 1.0959 2.1198 1.3749 2.7282 3.2988 3.2988 2.5834
H6 5.7463 4.6912 3.4745 2.4134 2.1198 1.0980 3.1451 2.6098 2.6098 2.2476
C7 4.7123 3.6769 2.5087 2.1330 1.3749 1.0980 2.1828 2.1779 2.1779 1.5279
H8 3.9677 3.2299 2.6715 3.8154 2.7282 3.1451 2.1828 1.7928 1.7928 1.1025
H9 5.5075 4.6741 3.8539 4.1924 3.2988 2.6098 2.1779 1.7928 1.7832 1.1059
H10 5.5075 4.6741 3.8539 4.1924 3.2988 2.6098 2.1779 1.7928 1.7832 1.1059
C11 4.8263 3.9526 3.0950 3.5580 2.5834 2.2476 1.5279 1.1025 1.1059 1.1059
Maximum atom distance is 5.7463Å 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 178.400 C3 C5 C7 124.688
C5 C7 C11 125.653
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C3 179.977 C3 C5 H4 116.373
H4 C5 C7 118.939 C5 C7 H6 117.570
H6 C7 C11 116.777 C7 C11 H8 111.131
C7 C11 H9 110.535 C7 C11 H10 110.535
H8 C11 H9 108.539 H8 C11 H10 108.539
H9 C11 H10 107.450

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