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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/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3452 -0.4900 0.0000   2.3959 0.0103 0.0000
H2 -2.7786 -0.9919 0.8861   2.9210 0.4152 0.8861
H3 -2.7786 -0.9919 -0.8861   2.9210 0.4152 -0.8861
H4 -2.6862 0.5585 0.0000   2.5199 -1.0853 0.0000
C5 -0.8386 -0.5862 0.0000   0.9391 0.4064 0.0000
H6 -0.4089 -1.5957 0.0000   0.7203 1.4814 0.0000
C7 0.0000 0.4858 0.0000   -0.0973 -0.4760 0.0000
H8 -0.4347 1.4948 0.0000   0.1264 -1.5516 0.0000
C9 1.4255 0.4095 0.0000   -1.4786 -0.1156 0.0000
C10 2.6524 0.3784 0.0000   -2.6744 0.1606 0.0000
H11 3.7228 0.3419 0.0000   -3.7158 0.4108 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 C10 H11
C1 1.1067 1.1067 1.1026 1.5097 2.2298 2.5402 2.7549 3.8765 5.0725 6.1248
H2 1.1067 1.7722 1.7881 2.1710 2.6010 3.2695 3.5303 4.5193 5.6709 6.6957
H3 1.1067 1.7722 1.7881 2.1710 2.6010 3.2695 3.5303 4.5193 5.6709 6.6957
H4 1.1026 1.7881 1.7881 2.1735 3.1347 2.6872 2.4384 4.1144 5.3416 6.4126
C5 1.5097 2.1710 2.1710 2.1735 1.0971 1.3611 2.1199 2.4734 3.6218 4.6549
H6 2.2298 2.6010 2.6010 3.1347 1.0971 2.1213 3.0906 2.7177 3.6426 4.5634
C7 2.5402 3.2695 3.2695 2.6872 1.3611 2.1213 1.0986 1.4276 2.6546 3.7256
H8 2.7549 3.5303 3.5303 2.4384 2.1199 3.0906 1.0986 2.1536 3.2827 4.3143
C9 3.8765 4.5193 4.5193 4.1144 2.4734 2.7177 1.4276 2.1536 1.2273 2.2983
C10 5.0725 5.6709 5.6709 5.3416 3.6218 3.6426 2.6546 3.2827 1.2273 1.0710
H11 6.1248 6.6957 6.6957 6.4126 4.6549 4.5634 3.7256 4.3143 2.2983 1.0710
Maximum atom distance is 6.6957Å 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 124.380 C5 C7 C9 124.967
C7 C9 C10 178.385
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 116.715 H2 C1 H3 106.380
H2 C1 H4 108.067 H2 C1 C5 111.218
H3 C1 H4 108.067 H3 C1 C5 111.218
H4 C1 C5 111.669 C5 C7 H8 118.658
H6 C5 C7 118.905 H8 C7 C9 116.374
C9 C10 H11 179.499

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