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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

B3LYP/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2489 -0.5389 0.0000   -2.3108 -0.0901 0.0000
H2 -2.6550 -1.0368 0.8817   -2.8061 -0.4993 0.8817
H3 -2.6550 -1.0368 -0.8817   -2.8061 -0.4993 -0.8817
H4 -2.5879 0.4980 0.0000   -2.4412 0.9930 0.0000
C5 -0.7812 -0.6007 0.0000   -0.8833 -0.4368 0.0000
H6 -0.3207 -1.5375 0.0000   -0.6143 -1.4454 0.0000
C7 0.0000 0.4990 0.0000   0.0973 0.4894 0.0000
H8 -0.4702 1.4350 0.0000   -0.1814 1.4992 0.0000
C9 1.3417 0.4450 0.0000   1.4027 0.1749 0.0000
C10 2.5440 0.4111 0.0000   2.5753 -0.0927 0.0000
H11 3.5548 0.3845 0.0000   3.5615 -0.3159 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 C10 H11
C1 1.0909 1.0909 1.0909 1.4690 2.1714 2.4768 2.6571 3.7230 4.8861 5.8766
H2 1.0909 1.7633 1.7713 2.1163 2.5449 3.1914 3.4147 4.3528 5.4683 6.4310
H3 1.0909 1.7633 1.7713 2.1163 2.5449 3.1914 3.4147 4.3528 5.4683 6.4310
H4 1.0909 1.7713 1.7713 2.1146 3.0469 2.5879 2.3158 3.9300 5.1326 6.1437
C5 1.4690 2.1163 2.1163 2.1146 1.0438 1.3489 2.0593 2.3664 3.4757 4.4464
H6 2.1714 2.5449 2.5449 3.0469 1.0438 2.0616 2.9762 2.5873 3.4646 4.3259
C7 2.4768 3.1914 3.1914 2.5879 1.3489 2.0616 1.0475 1.3428 2.5455 3.5566
H8 2.6571 3.4147 3.4147 2.3158 2.0593 2.9762 1.0475 2.0648 3.1833 4.1598
C9 3.7230 4.3528 4.3528 3.9300 2.3664 2.5873 1.3428 2.0648 1.2027 2.2139
C10 4.8861 5.4683 5.4683 5.1326 3.4757 3.4646 2.5455 3.1833 1.2027 1.0111
H11 5.8766 6.4310 6.4310 6.1437 4.4464 4.3259 3.5566 4.1598 2.2139 1.0111
Maximum atom distance is 6.4310Å 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 122.978 C5 C7 C9 123.082
C7 C9 C10 179.309
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 118.584 H2 C1 H3 107.837
H2 C1 H4 108.547 H2 C1 C5 110.654
H3 C1 H4 108.547 H3 C1 C5 110.654
H4 C1 C5 110.516 C5 C7 H8 117.939
H6 C5 C7 118.438 H8 C7 C9 118.979
C9 C10 H11 179.893

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