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

LSDA/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3113 -0.4570 0.0000   2.3560 -0.0067 0.0000
H2 -2.7561 -0.9610 0.8862   2.8913 0.4000 0.8862
H3 -2.7561 -0.9610 -0.8862   2.8913 0.4000 -0.8862
H4 -2.6436 0.6010 0.0000   2.4736 -1.1093 0.0000
C5 -0.8397 -0.5682 0.0000   0.9350 0.3918 0.0000
H6 -0.3987 -1.5816 0.0000   0.7020 1.4722 0.0000
C7 0.0000 0.4861 0.0000   -0.0956 -0.4766 0.0000
H8 -0.4287 1.5071 0.0000   0.1238 -1.5620 0.0000
C9 1.4043 0.3875 0.0000   -1.4531 -0.1036 0.0000
C10 2.6262 0.3373 0.0000   -2.6412 0.1860 0.0000
H11 3.7059 0.2816 0.0000   -3.6888 0.4531 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 C10 H11
C1 1.1123 1.1123 1.1089 1.4758 2.2187 2.4963 2.7207 3.8104 5.0010 6.0623
H2 1.1123 1.7725 1.7994 2.1477 2.5939 3.2366 3.5063 4.4624 5.6072 6.6398
H3 1.1123 1.7725 1.7994 2.1477 2.5939 3.2366 3.5063 4.4624 5.6072 6.6398
H4 1.1089 1.7994 1.7994 2.1496 3.1310 2.6461 2.3931 4.0535 5.2764 6.3575
C5 1.4758 2.1477 2.1477 2.1496 1.1052 1.3477 2.1156 2.4390 3.5822 4.6243
H6 2.2187 2.5939 2.5939 3.1310 1.1052 2.1057 3.0888 2.6698 3.5821 4.5076
C7 2.4963 3.2366 3.2366 2.6461 1.3477 2.1057 1.1074 1.4078 2.6304 3.7115
H8 2.7207 3.5063 3.5063 2.3931 2.1156 3.0888 1.1074 2.1479 3.2712 4.3124
C9 3.8104 4.4624 4.4624 4.0535 2.4390 2.6698 1.4078 2.1479 1.2229 2.3040
C10 5.0010 5.6072 5.6072 5.2764 3.5822 3.5821 2.6304 3.2712 1.2229 1.0811
H11 6.0623 6.6398 6.6398 6.3575 4.6243 4.5076 3.7115 4.3124 2.3040 1.0811
Maximum atom distance is 6.6398Å 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 124.218 C5 C7 C9 124.521
C7 C9 C10 178.336
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 117.837 H2 C1 H3 105.638
H2 C1 H4 108.208 H2 C1 C5 111.386
H3 C1 H4 108.208 H3 C1 C5 111.386
H4 C1 C5 111.754 C5 C7 H8 118.688
H6 C5 C7 117.945 H8 C7 C9 116.791
C9 C10 H11 179.399

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