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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

PBEPBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3347 -0.4762 0.0000   2.3828 -0.0040 0.0000
H2 -2.7674 -0.9790 0.8843   2.9079 0.4014 0.8843
H3 -2.7674 -0.9790 -0.8843   2.9079 0.4014 -0.8843
H4 -2.6729 0.5725 0.0000   2.5027 -1.0993 0.0000
C5 -0.8408 -0.5782 0.0000   0.9401 0.3970 0.0000
H6 -0.4067 -1.5862 0.0000   0.7179 1.4717 0.0000
C7 0.0000 0.4868 0.0000   -0.0981 -0.4768 0.0000
H8 -0.4237 1.5012 0.0000   0.1125 -1.5557 0.0000
C9 1.4186 0.3960 0.0000   -1.4693 -0.1021 0.0000
C10 2.6439 0.3637 0.0000   -2.6629 0.1765 0.0000
H11 3.7164 0.3184 0.0000   -3.7044 0.4370 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 C10 H11
C1 1.1054 1.1054 1.1019 1.4974 2.2247 2.5255 2.7499 3.8533 5.0489 6.1031
H2 1.1054 1.7686 1.7883 2.1574 2.5930 3.2541 3.5251 4.4939 5.6450 6.6712
H3 1.1054 1.7686 1.7883 2.1574 2.5930 3.2541 3.5251 4.4939 5.6450 6.6712
H4 1.1019 1.7883 1.7883 2.1635 3.1299 2.6743 2.4334 4.0953 5.3209 6.3944
C5 1.4974 2.1574 2.1574 2.1635 1.0975 1.3569 2.1208 2.4605 3.6098 4.6446
H6 2.2247 2.5930 2.5930 3.1299 1.0975 2.1125 3.0874 2.6946 3.6205 4.5418
C7 2.5255 3.2541 3.2541 2.6743 1.3569 2.1125 1.0993 1.4215 2.6467 3.7203
H8 2.7499 3.5251 3.5251 2.4334 2.1208 3.0874 1.0993 2.1483 3.2717 4.3057
C9 3.8533 4.4939 4.4939 4.0953 2.4605 2.6946 1.4215 2.1483 1.2257 2.2992
C10 5.0489 5.6450 5.6450 5.3209 3.6098 3.6205 2.6467 3.2717 1.2257 1.0735
H11 6.1031 6.6712 6.6712 6.3944 4.6446 4.5418 3.7203 4.3057 2.2992 1.0735
Maximum atom distance is 6.6712Å 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 124.384 C5 C7 C9 124.628
C7 C9 C10 177.850
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 117.209 H2 C1 H3 106.250
H2 C1 H4 108.226 H2 C1 C5 111.069
H3 C1 H4 108.226 H3 C1 C5 111.069
H4 C1 C5 111.781 C5 C7 H8 119.041
H6 C5 C7 118.407 H8 C7 C9 116.332
C9 C10 H11 179.096

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