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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

HF/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2041 -0.6927 0.0000   -2.3103 -0.0075 0.0000
H2 -2.5599 -1.2308 0.8760   -2.8098 -0.4158 0.8760
H3 -2.5599 -1.2308 -0.8760   -2.8098 -0.4158 -0.8760
H4 -2.6491 0.2973 0.0000   -2.4416 1.0699 0.0000
C5 -0.6964 -0.6204 0.0000   -0.8491 -0.3858 0.0000
H6 -0.1628 -1.5591 0.0000   -0.6181 -1.4406 0.0000
C7 0.0000 0.5141 0.0000   0.1525 0.4909 0.0000
H8 -0.5045 1.4676 0.0000   -0.0463 1.5512 0.0000
C9 1.4476 0.5613 0.0000   1.5490 0.1064 0.0000
C10 2.6381 0.6303 0.0000   2.7063 -0.1808 0.0000
H11 3.6952 0.6856 0.0000   3.7322 -0.4417 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 C10 H11
C1 1.0879 1.0879 1.0854 1.5094 2.2176 2.5128 2.7487 3.8610 5.0196 6.0581
H2 1.0879 1.7521 1.7636 2.1477 2.5732 3.2194 3.5033 4.4765 5.5901 6.6004
H3 1.0879 1.7521 1.7636 2.1477 2.5732 3.2194 3.5033 4.4765 5.5901 6.6004
H4 1.0854 1.7636 1.7636 2.1576 3.1029 2.6579 2.4431 4.1052 5.2976 6.3561
C5 1.5094 2.1477 2.1477 2.1576 1.0798 1.3312 2.0968 2.4481 3.5613 4.5816
H6 2.2176 2.5732 2.5732 3.1029 1.0798 2.0796 3.0459 2.6626 3.5551 4.4635
C7 2.5128 3.2194 3.2194 2.6579 1.3312 2.0796 1.0788 1.4484 2.6406 3.6992
H8 2.7487 3.5033 3.5033 2.4431 2.0968 3.0459 1.0788 2.1523 3.2522 4.2719
C9 3.8610 4.4765 4.4765 4.1052 2.4481 2.6626 1.4484 2.1523 1.1924 2.2510
C10 5.0196 5.5901 5.5901 5.2976 3.5613 3.5551 2.6406 3.2522 1.1924 1.0586
H11 6.0581 6.6004 6.6004 6.3561 4.5816 4.4635 3.6992 4.2719 2.2510 1.0586
Maximum atom distance is 6.6004Å 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 124.287 C5 C7 C9 123.410
C7 C9 C10 178.546
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 116.870 H2 C1 H3 107.266
H2 C1 H4 108.485 H2 C1 C5 110.508
H3 C1 H4 108.485 H3 C1 C5 110.508
H4 C1 C5 111.460 C5 C7 H8 120.575
H6 C5 C7 118.843 H8 C7 C9 116.016
C9 C10 H11 179.673

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