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Geometry for C5H6 (1-Buten-3-yne, 2-methyl-) 1A' CS

1910171554
InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3 INChIKey=BOFLDKIFLIFLJA-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.4742 0.7538 0.0000   0.3323 -1.6221 0.0000
H2 -1.6440 1.8210 0.0000   1.3152 -2.0710 0.0000
H3 -1.9518 0.3252 0.8728   -0.2085 -1.9677 0.8728
H4 -1.9518 0.3252 -0.8728   -0.2085 -1.9677 -0.8728
C5 0.5441 -2.1082 0.0000   -1.8860 1.0879 0.0000
H6 0.7072 -3.1487 0.0000   -2.8450 1.5232 0.0000
C7 0.3642 -0.9459 0.0000   -0.8141 0.6038 0.0000
C8 0.0000 0.4464 0.0000   0.4302 -0.1194 0.0000
C9 0.9322 1.3766 0.0000   1.5757 0.5302 0.0000
H10 1.9735 1.1247 0.0000   1.6114 1.6010 0.0000
H11 0.6693 2.4161 0.0000   2.5071 -0.0010 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 C7 C8 C9 H10 H11
C1 1.0806 1.0833 1.0833 3.5021 4.4708 2.5038 1.5059 2.4857 3.4676 2.7126
H2 1.0806 1.7590 1.7590 4.4974 5.4978 3.4189 2.1430 2.6143 3.6839 2.3887
H3 1.0833 1.7590 1.7457 3.5934 4.4609 2.7823 2.1415 3.1913 4.0999 3.4647
H4 1.0833 1.7590 1.7457 3.5934 4.4609 2.7823 2.1415 3.1913 4.0999 3.4647
C5 3.5021 4.4974 3.5934 3.5934 1.0531 1.1762 2.6120 3.5064 3.5349 4.5261
H6 4.4708 5.4978 4.4609 4.4609 1.0531 2.2293 3.6640 4.5309 4.4571 5.5649
C7 2.5038 3.4189 2.7823 2.7823 1.1762 2.2293 1.4392 2.3909 2.6224 3.3758
C8 1.5059 2.1430 2.1415 2.1415 2.6120 3.6640 1.4392 1.3169 2.0868 2.0803
C9 2.4857 2.6143 3.1913 3.1913 3.5064 4.5309 2.3909 1.3169 1.0713 1.0722
H10 3.4676 3.6839 4.0999 4.0999 3.5349 4.4571 2.6224 2.0868 1.0713 1.8354
H11 2.7126 2.3887 3.4647 3.4647 4.5261 5.5649 3.3758 2.0803 1.0722 1.8354
Maximum atom distance is 5.5649Å between atoms H6 and H11.
picture of 1-Buten-3-yne, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C8 C7 116.438 C1 C8 C9 123.284
C5 C7 C8 174.137 C7 C8 C9 120.278
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.753 H2 C1 H4 108.753
H2 C1 C8 110.819 H3 C1 H4 107.353
H3 C1 C8 110.534 H4 C1 C8 110.534
H6 C5 C7 179.888 C8 C9 H10 121.465
C8 C9 H11 120.745 H10 C9 H11 117.789

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