return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

MP2/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3404 -0.4180 0.0000   2.3774 0.0076 0.0000
H2 -2.7701 -0.9025 0.8787   2.8843 0.4106 0.8787
H3 -2.7701 -0.9025 -0.8787   2.8843 0.4106 -0.8787
H4 -2.6442 0.6286 0.0000   2.4959 -1.0758 0.0000
C5 -0.8492 -0.5473 0.0000   0.9310 0.3925 0.0000
H6 -0.4431 -1.5548 0.0000   0.7049 1.4549 0.0000
C7 0.0000 0.4995 0.0000   -0.0862 -0.4920 0.0000
H8 -0.3866 1.5145 0.0000   0.1192 -1.5585 0.0000
C9 1.4257 0.3603 0.0000   -1.4665 -0.1087 0.0000
C10 2.6482 0.2784 0.0000   -2.6565 0.1831 0.0000
H11 3.7077 0.1797 0.0000   -3.6830 0.4633 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 C10 H11
C1 1.0915 1.0915 1.0898 1.4968 2.2118 2.5138 2.7481 3.8457 5.0370 6.0775
H2 1.0915 1.7573 1.7698 2.1420 2.5715 3.2266 3.5065 4.4689 5.6147 6.6261
H3 1.0915 1.7573 1.7698 2.1420 2.5715 3.2266 3.5065 4.4689 5.6147 6.6261
H4 1.0898 1.7698 1.7698 2.1459 3.1004 2.6473 2.4252 4.0787 5.3040 6.3677
C5 1.4968 2.1420 2.1420 2.1459 1.0862 1.3479 2.1131 2.4493 3.5936 4.6145
H6 2.2118 2.5715 2.5715 3.1004 1.0862 2.1015 3.0698 2.6758 3.5940 4.4986
C7 2.5138 3.2266 3.2266 2.6473 1.3479 2.1015 1.0862 1.4325 2.6575 3.7215
H8 2.7481 3.5065 3.5065 2.4252 2.1131 3.0698 1.0862 2.1486 3.2769 4.3064
C9 3.8457 4.4689 4.4689 4.0787 2.4493 2.6758 1.4325 2.1486 1.2253 2.2891
C10 5.0370 5.6147 5.6147 5.3040 3.5936 3.5940 2.6575 3.2769 1.2253 1.0640
H11 6.0775 6.6261 6.6261 6.3677 4.6145 4.4986 3.7215 4.3064 2.2891 1.0640
Maximum atom distance is 6.6261Å between atoms H2 and H11.
picture of 3-Penten-1-yne, (E)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 C7 124.093 C5 C7 C9 123.473
C7 C9 C10 178.255
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 116.913 H2 C1 H3 107.217
H2 C1 H4 108.454 H2 C1 C5 110.724
H3 C1 H4 108.454 H3 C1 C5 110.724
H4 C1 C5 111.143 C5 C7 H8 120.102
H6 C5 C7 118.994 H8 C7 C9 116.424
C9 C10 H11 178.508

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