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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

MP2=FULL/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3309 -0.4174 0.0000   2.3680 0.0029 0.0000
H2 -2.7656 -0.8977 0.8765   2.8800 0.3998 0.8765
H3 -2.7656 -0.8977 -0.8765   2.8800 0.3998 -0.8765
H4 -2.6305 0.6285 0.0000   2.4799 -1.0793 0.0000
C5 -0.8439 -0.5497 0.0000   0.9270 0.3934 0.0000
H6 -0.4297 -1.5513 0.0000   0.6946 1.4521 0.0000
C7 0.0000 0.4970 0.0000   -0.0870 -0.4893 0.0000
H8 -0.4004 1.5047 0.0000   0.1308 -1.5516 0.0000
C9 1.4191 0.3631 0.0000   -1.4608 -0.1091 0.0000
C10 2.6382 0.2776 0.0000   -2.6461 0.1885 0.0000
H11 3.6964 0.1890 0.0000   -3.6724 0.4610 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 H8 C9 C10 H11
C1 1.0899 1.0899 1.0879 1.4930 2.2137 2.5039 2.7242 3.8304 5.0176 6.0577
H2 1.0899 1.7530 1.7652 2.1407 2.5791 3.2190 3.4834 4.4576 5.5992 6.6111
H3 1.0899 1.7530 1.7652 2.1407 2.5791 3.2190 3.4834 4.4576 5.5992 6.6111
H4 1.0879 1.7652 1.7652 2.1402 3.0976 2.6338 2.3961 4.0584 5.2804 6.3422
C5 1.4930 2.1407 2.1407 2.1402 1.0839 1.3445 2.1017 2.4401 3.5790 4.5999
H6 2.2137 2.5791 2.5791 3.0976 1.0839 2.0929 3.0561 2.6614 3.5717 4.4781
C7 2.5039 3.2190 3.2190 2.6338 1.3445 2.0929 1.0843 1.4254 2.6473 3.7092
H8 2.7242 3.4834 3.4834 2.3961 2.1017 3.0561 1.0843 2.1480 3.2770 4.3028
C9 3.8304 4.4576 4.4576 4.0584 2.4401 2.6614 1.4254 2.1480 1.2221 2.2839
C10 5.0176 5.5992 5.5992 5.2804 3.5790 3.5717 2.6473 3.2770 1.2221 1.0618
H11 6.0577 6.6111 6.6111 6.3422 4.5999 4.4781 3.7092 4.3028 2.2839 1.0618
Maximum atom distance is 6.6111Å 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 123.793 C5 C7 C9 123.486
C7 C9 C10 178.620
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 117.549 H2 C1 H3 107.061
H2 C1 H4 108.294 H2 C1 C5 110.988
H3 C1 H4 108.294 H3 C1 C5 110.988
H4 C1 C5 111.068 C5 C7 H8 119.455
H6 C5 C7 118.659 H8 C7 C9 117.059
C9 C10 H11 179.220

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