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

B1B95/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3250 -0.4405 0.0000   2.3664 -0.0016 0.0000
H2 -2.7522 -0.9311 0.8824   2.8777 0.4006 0.8824
H3 -2.7522 -0.9311 -0.8824   2.8777 0.4006 -0.8824
H4 -2.6386 0.6067 0.0000   2.4788 -1.0889 0.0000
C5 -0.8310 -0.5579 0.0000   0.9205 0.3929 0.0000
H6 -0.4147 -1.5612 0.0000   0.6990 1.4563 0.0000
C7 0.0000 0.4922 0.0000   -0.0920 -0.4836 0.0000
H8 -0.4081 1.5005 0.0000   0.1206 -1.5503 0.0000
C9 1.4154 0.3794 0.0000   -1.4614 -0.1083 0.0000
C10 2.6215 0.3067 0.0000   -2.6326 0.1884 0.0000
H11 3.6802 0.2363 0.0000   -3.6596 0.4554 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 C10 H11
C1 1.0963 1.0963 1.0931 1.4987 2.2149 2.5051 2.7280 3.8292 5.0026 6.0433
H2 1.0963 1.7647 1.7766 2.1469 2.5768 3.2217 3.4909 4.4571 5.5846 6.5968
H3 1.0963 1.7647 1.7766 2.1469 2.5768 3.2217 3.4909 4.4571 5.5846 6.5968
H4 1.0931 1.7766 1.7766 2.1503 3.1058 2.6411 2.4029 4.0604 5.2686 6.3297
C5 1.4987 2.1469 2.1469 2.1503 1.0863 1.3391 2.1014 2.4341 3.5591 4.5806
H6 2.2149 2.5768 2.5768 3.1058 1.0863 2.0949 3.0617 2.6674 3.5647 4.4720
C7 2.5051 3.2217 3.2217 2.6411 1.3391 2.0949 1.0877 1.4199 2.6280 3.6891
H8 2.7280 3.4909 3.4909 2.4029 2.1014 3.0617 1.0877 2.1406 3.2563 4.2793
C9 3.8292 4.4571 4.4571 4.0604 2.4341 2.6674 1.4199 2.1406 1.2082 2.2693
C10 5.0026 5.5846 5.5846 5.2686 3.5591 3.5647 2.6280 3.2563 1.2082 1.0611
H11 6.0433 6.5968 6.5968 6.3297 4.5806 4.4720 3.6891 4.2793 2.2693 1.0611
Maximum atom distance is 6.5968Å 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 123.859 C5 C7 C9 123.795
C7 C9 C10 178.888
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 117.029 H2 C1 H3 107.197
H2 C1 H4 108.477 H2 C1 C5 110.698
H3 C1 H4 108.477 H3 C1 C5 110.698
H4 C1 C5 111.167 C5 C7 H8 119.611
H6 C5 C7 119.112 H8 C7 C9 116.594
C9 C10 H11 179.639

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