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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

BLYP/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3453 -0.4771 0.0000   2.3932 -0.0172 0.0000
H2 -2.7763 -0.9834 0.8874   2.9194 0.3892 0.8874
H3 -2.7763 -0.9834 -0.8874   2.9194 0.3892 -0.8874
H4 -2.6853 0.5743 0.0000   2.5089 -1.1162 0.0000
C5 -0.8428 -0.5765 0.0000   0.9436 0.3901 0.0000
H6 -0.4100 -1.5883 0.0000   0.7290 1.4694 0.0000
C7 0.0000 0.4896 0.0000   -0.1011 -0.4790 0.0000
H8 -0.4225 1.5074 0.0000   0.1023 -1.5621 0.0000
C9 1.4260 0.3992 0.0000   -1.4777 -0.0963 0.0000
C10 2.6526 0.3577 0.0000   -2.6693 0.1975 0.0000
H11 3.7266 0.3158 0.0000   -3.7115 0.4601 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 C10 H11
C1 1.1088 1.1088 1.1050 1.5058 2.2316 2.5367 2.7632 3.8717 5.0671 6.1234
H2 1.1088 1.7747 1.7950 2.1660 2.5985 3.2657 3.5400 4.5120 5.6620 6.6905
H3 1.1088 1.7747 1.7950 2.1660 2.5985 3.2657 3.5400 4.5120 5.6620 6.6905
H4 1.1050 1.7950 1.7950 2.1724 3.1390 2.6866 2.4476 4.1150 5.3423 6.4171
C5 1.5058 2.1660 2.1660 2.1724 1.1004 1.3589 2.1258 2.4697 3.6181 4.6556
H6 2.2316 2.5985 2.5985 3.1390 1.1004 2.1179 3.0957 2.7057 3.6286 4.5538
C7 2.5367 3.2657 3.2657 2.6866 1.3589 2.1179 1.1020 1.4289 2.6559 3.7306
H8 2.7632 3.5400 3.5400 2.4476 2.1258 3.0957 1.1020 2.1552 3.2830 4.3167
C9 3.8717 4.5120 4.5120 4.1150 2.4697 2.7057 1.4289 2.1552 1.2273 2.3021
C10 5.0671 5.6620 5.6620 5.3423 3.6181 3.6286 2.6559 3.2830 1.2273 1.0748
H11 6.1234 6.6905 6.6905 6.4171 4.6556 4.5538 3.7306 4.3167 2.3021 1.0748
Maximum atom distance is 6.6905Å 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 124.543 C5 C7 C9 124.700
C7 C9 C10 178.307
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 116.941 H2 C1 H3 106.312
H2 C1 H4 108.351 H2 C1 C5 110.960
H3 C1 H4 108.351 H3 C1 C5 110.960
H4 C1 C5 111.705 C5 C7 H8 119.130
H6 C5 C7 118.516 H8 C7 C9 116.170
C9 C10 H11 179.701

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