return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C5H8 (1,2-Butadiene, 3-methyl-) 1A1 C2V

1910171554
InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3 INChIKey=PAKGDPSCXSUALC-UHFFFAOYSA-N

PBEPBE/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 2.2442   2.2442 0.0000 0.0000
C2 0.0000 0.0000 0.9342   0.9342 0.0000 0.0000
H3 -0.9312 0.0000 2.8173   2.8173 0.0000 -0.9312
H4 0.9312 0.0000 2.8173   2.8173 0.0000 0.9312
C5 0.0000 0.0000 -0.3790   -0.3790 0.0000 0.0000
C6 0.0000 1.2859 -1.1734   -1.1734 1.2859 0.0000
C7 0.0000 -1.2859 -1.1734   -1.1734 -1.2859 0.0000
H8 0.0000 2.1665 -0.5208   -0.5208 2.1665 0.0000
H9 0.0000 -2.1665 -0.5208   -0.5208 -2.1665 0.0000
H10 0.8854 1.3348 -1.8274   -1.8274 1.3348 0.8854
H11 -0.8854 1.3348 -1.8274   -1.8274 1.3348 -0.8854
H12 -0.8854 -1.3348 -1.8274   -1.8274 -1.3348 -0.8854
H13 0.8854 -1.3348 -1.8274   -1.8274 -1.3348 0.8854
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 C7 H8 H9 H10 H11 H12 H13
C1 1.3099 1.0935 1.0935 2.6231 3.6514 3.6514 3.5126 3.5126 4.3753 4.3753 4.3753 4.3753
C2 1.3099 2.1008 2.1008 1.3132 2.4689 2.4689 2.6097 2.6097 3.1925 3.1925 3.1925 3.1925
H3 1.0935 2.1008 1.8625 3.3292 4.2949 4.2949 4.0870 4.0870 5.1629 4.8329 4.8329 5.1629
H4 1.0935 2.1008 1.8625 3.3292 4.2949 4.2949 4.0870 4.0870 4.8329 5.1629 5.1629 4.8329
C5 2.6231 1.3132 3.3292 3.3292 1.5115 1.5115 2.1711 2.1711 2.1595 2.1595 2.1595 2.1595
C6 3.6514 2.4689 4.2949 4.2949 1.5115 2.5717 1.0960 3.5135 1.1018 1.1018 2.8424 2.8424
C7 3.6514 2.4689 4.2949 4.2949 1.5115 2.5717 3.5135 1.0960 2.8424 2.8424 1.1018 1.1018
H8 3.5126 2.6097 4.0870 4.0870 2.1711 1.0960 3.5135 4.3329 1.7840 1.7840 3.8406 3.8406
H9 3.5126 2.6097 4.0870 4.0870 2.1711 3.5135 1.0960 4.3329 3.8406 3.8406 1.7840 1.7840
H10 4.3753 3.1925 5.1629 4.8329 2.1595 1.1018 2.8424 1.7840 3.8406 1.7708 3.2035 2.6696
H11 4.3753 3.1925 4.8329 5.1629 2.1595 1.1018 2.8424 1.7840 3.8406 1.7708 2.6696 3.2035
H12 4.3753 3.1925 4.8329 5.1629 2.1595 2.8424 1.1018 3.8406 1.7840 3.2035 2.6696 1.7708
H13 4.3753 3.1925 5.1629 4.8329 2.1595 2.8424 1.1018 3.8406 1.7840 2.6696 3.2035 1.7708
Maximum atom distance is 5.1629Å between atoms H3 and H10.
picture of 1,2-Butadiene, 3-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 180.000 C2 C5 C6 121.707
C2 C5 C7 121.707 C6 C5 C7 116.585
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.613 C2 C1 H4 121.613
H3 C1 H4 116.775 C5 C6 H8 111.751
C5 C6 H10 110.471 C5 C6 H11 110.471
C5 C7 H9 111.751 C5 C7 H12 110.471
C5 C7 H13 110.471 H8 C6 H10 108.526
H8 C6 H11 108.526 H9 C7 H12 108.526
H9 C7 H13 108.526 H10 C6 H11 106.943
H12 C7 H13 106.943

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