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Geometry for C5H6 (3-Penten-1-yne, (Z)-) 1A' CS

1910171554
InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3/b5-4- INChIKey=XAJOPMVSQIBJCW-PLNGDYQASA-N

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 3.2923 -0.7376 0.0000   -3.2070 1.0482 0.0000
C2 2.3472 -0.2456 0.0000   -2.3131 0.4684 0.0000
C3 1.2579 0.3176 0.0000   -1.2824 -0.1962 0.0000
H4 0.0629 2.1113 0.0000   -0.2639 -2.0956 0.0000
C5 0.0000 1.0227 0.0000   -0.0975 -1.0181 0.0000
H6 -2.1003 1.0902 0.0000   1.9868 -1.2855 0.0000
C7 -1.2296 0.4315 0.0000   1.1829 -0.5468 0.0000
H8 -0.5707 -1.6360 0.0000   0.7241 1.5741 0.0000
H9 -2.0907 -1.3476 0.8834   2.2097 1.1421 0.8834
H10 -2.0907 -1.3476 -0.8834   2.2097 1.1421 -0.8834
C11 -1.5012 -1.0593 0.0000   1.5954 0.9114 0.0000
Atom - Atom Distances (Å)
  H1 C2 C3 H4 C5 H6 C7 H8 H9 H10 C11
H1 1.0654 2.2918 4.3064 3.7334 5.6939 4.6706 3.9661 5.4890 5.4890 4.8043
C2 1.0654 1.2263 3.2823 2.6680 4.6438 3.6404 3.2322 4.6572 4.6572 3.9335
C3 2.2918 1.2263 2.1553 1.4421 3.4459 2.4901 2.6758 3.8427 3.8427 3.0836
H4 4.3064 3.2823 2.1553 1.0904 2.3921 2.1195 3.8005 4.1692 4.1692 3.5354
C5 3.7334 2.6680 1.4421 1.0904 2.1014 1.3644 2.7193 3.2817 3.2817 2.5668
H6 5.6939 4.6438 3.4459 2.3921 2.1014 1.0917 3.1260 2.5929 2.5929 2.2314
C7 4.6706 3.6404 2.4901 2.1195 1.3644 1.0917 2.1700 2.1650 2.1650 1.5154
H8 3.9661 3.2322 2.6758 3.8005 2.7193 3.1260 2.1700 1.7815 1.7815 1.0947
H9 5.4890 4.6572 3.8427 4.1692 3.2817 2.5929 2.1650 1.7815 1.7667 1.1004
H10 5.4890 4.6572 3.8427 4.1692 3.2817 2.5929 2.1650 1.7815 1.7667 1.1004
C11 4.8043 3.9335 3.0836 3.5354 2.5668 2.2314 1.5154 1.0947 1.1004 1.1004
Maximum atom distance is 5.6939Å between atoms H1 and H6.
picture of 3-Penten-1-yne, (Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 C5 178.064 C3 C5 C7 125.048
C5 C7 C11 126.002
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C3 179.839 C3 C5 H4 115.968
H4 C5 C7 118.984 C5 C7 H6 117.215
H6 C7 C11 116.783 C7 C11 H8 111.463
C7 C11 H9 110.715 C7 C11 H10 110.715
H8 C11 H9 108.503 H8 C11 H10 108.503
H9 C11 H10 106.788

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