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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2529 -0.5249 0.0000   2.3115 0.0892 0.0000
H2 -2.6625 -1.0191 0.8826   2.8072 0.4969 0.8826
H3 -2.6625 -1.0191 -0.8826   2.8072 0.4969 -0.8826
H4 -2.5814 0.5164 0.0000   2.4371 -0.9955 0.0000
C5 -0.7849 -0.5970 0.0000   0.8837 0.4377 0.0000
H6 -0.3288 -1.5352 0.0000   0.6133 1.4452 0.0000
C7 0.0000 0.5024 0.0000   -0.0951 -0.4933 0.0000
H8 -0.4660 1.4395 0.0000   0.1852 -1.5017 0.0000
C9 1.3430 0.4370 0.0000   -1.4014 -0.1749 0.0000
C10 2.5514 0.3926 0.0000   -2.5796 0.0972 0.0000
H11 3.5613 0.3570 0.0000   -3.5646 0.3233 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 C10 H11
C1 1.0913 1.0913 1.0919 1.4697 2.1732 2.4760 2.6556 3.7223 4.8911 5.8807
H2 1.0913 1.7652 1.7729 2.1172 2.5479 3.1911 3.4130 4.3524 5.4732 6.4350
H3 1.0913 1.7652 1.7729 2.1172 2.5479 3.1911 3.4130 4.3524 5.4732 6.4350
H4 1.0919 1.7729 1.7729 2.1136 3.0469 2.5815 2.3081 3.9253 5.1343 6.1449
C5 1.4697 2.1172 2.1172 2.1136 1.0432 1.3508 2.0614 2.3658 3.4799 4.4497
H6 2.1732 2.5479 2.5479 3.0469 1.0432 2.0639 2.9779 2.5854 3.4658 4.3259
C7 2.4760 3.1911 3.1911 2.5815 1.3508 2.0639 1.0466 1.3446 2.5537 3.5643
H8 2.6556 3.4130 3.4130 2.3081 2.0614 2.9779 1.0466 2.0682 3.1938 4.1703
C9 3.7223 4.3524 4.3524 3.9253 2.3658 2.5854 1.3446 2.0682 1.2092 2.2198
C10 4.8911 5.4732 5.4732 5.1343 3.4799 3.4658 2.5537 3.1938 1.2092 1.0106
H11 5.8807 6.4350 6.4350 6.1449 4.4497 4.3259 3.5643 4.1703 2.2198 1.0106
Maximum atom distance is 6.4350Å 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 122.713 C5 C7 C9 122.734
C7 C9 C10 179.312
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 118.740 H2 C1 H3 107.946
H2 C1 H4 108.596 H2 C1 C5 110.652
H3 C1 H4 108.596 H3 C1 C5 110.652
H4 C1 C5 110.324 C5 C7 H8 118.037
H6 C5 C7 118.548 H8 C7 C9 119.229
C9 C10 H11 179.920

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