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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3206 -0.4607 0.0000   2.3659 0.0093 0.0000
H2 -2.7455 -0.9588 0.8757   2.8780 0.4171 0.8757
H3 -2.7455 -0.9588 -0.8757   2.8780 0.4171 -0.8757
H4 -2.6553 0.5764 0.0000   2.4965 -1.0726 0.0000
C5 -0.8318 -0.5613 0.0000   0.9236 0.3922 0.0000
H6 -0.4080 -1.5600 0.0000   0.6982 1.4534 0.0000
C7 0.0000 0.4852 0.0000   -0.0926 -0.4763 0.0000
H8 -0.4096 1.4913 0.0000   0.1175 -1.5420 0.0000
C9 1.4158 0.3869 0.0000   -1.4636 -0.1096 0.0000
C10 2.6176 0.3368 0.0000   -2.6338 0.1690 0.0000
H11 3.6776 0.2877 0.0000   -3.6649 0.4195 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 C10 H11
C1 1.0934 1.0934 1.0898 1.4923 2.2061 2.5060 2.7317 3.8314 5.0022 6.0448
H2 1.0934 1.7514 1.7697 2.1418 2.5676 3.2233 3.4966 4.4603 5.5865 6.6013
H3 1.0934 1.7514 1.7697 2.1418 2.5676 3.2233 3.4966 4.4603 5.5865 6.6013
H4 1.0898 1.7697 1.7697 2.1494 3.1008 2.6569 2.4249 4.0755 5.2784 6.3395
C5 1.4923 2.1418 2.1418 2.1494 1.0849 1.3368 2.0955 2.4394 3.5644 4.5886
H6 2.2061 2.5676 2.5676 3.1008 1.0849 2.0855 3.0512 2.6677 3.5710 4.4840
C7 2.5060 3.2233 3.2233 2.6569 1.3368 2.0855 1.0862 1.4192 2.6218 3.6829
H8 2.7317 3.4966 3.4966 2.4249 2.0955 3.0512 1.0862 2.1335 3.2399 4.2608
C9 3.8314 4.4603 4.4603 4.0755 2.4394 2.6677 1.4192 2.1335 1.2029 2.2640
C10 5.0022 5.5865 5.5865 5.2784 3.5644 3.5710 2.6218 3.2399 1.2029 1.0611
H11 6.0448 6.6013 6.6013 6.3395 4.5886 4.4840 3.6829 4.2608 2.2640 1.0611
Maximum atom distance is 6.6013Å 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 124.611 C5 C7 C9 124.504
C7 C9 C10 178.414
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 116.859 H2 C1 H3 106.435
H2 C1 H4 108.312 H2 C1 C5 110.916
H3 C1 H4 108.312 H3 C1 C5 110.916
H4 C1 C5 111.751 C5 C7 H8 119.368
H6 C5 C7 118.530 H8 C7 C9 116.127
C9 C10 H11 179.734

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