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Geometry for C5H8 (1,3-Butadiene, 2-methyl-) 1A' CS

1910171554
InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 INChIKey=RRHGJUQNOFWUDK-UHFFFAOYSA-N

BLYP/cc-pVTZ


Point group is not available
Atom Internal
x (Å) y (Å) z (Å)
C1 -0.5949 1.7366 0.0000
C2 0.0000 0.5253 0.0000
C3 -0.8238 -0.6912 0.0000
C4 -0.3767 -1.9595 0.0000
C5 1.5085 0.3877 0.0000
H6 -1.6791 1.8354 0.0000
H7 -0.0181 2.6591 0.0000
H8 -1.9023 -0.5194 0.0000
H9 0.6830 -2.2055 0.0000
H10 -1.0683 -2.7986 0.0000
H11 1.9935 1.3692 0.0000
H12 1.8565 -0.1666 0.8825
H13 1.8565 -0.1666 -0.8825
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3495 2.4386 3.7026 2.4988 1.0887 1.0880 2.6075 4.1441 4.5599 2.6144 3.2266 3.2266
C2 1.3495 1.4692 2.5132 1.5147 2.1297 2.1339 2.1703 2.8149 3.4914 2.1648 2.1689 2.1689
C3 2.4386 1.4692 1.3448 2.5698 2.6674 3.4458 1.0921 2.1362 2.1215 3.4904 2.8703 2.8703
C4 3.7026 2.5132 1.3448 3.0105 4.0122 4.6325 2.0980 1.0878 1.0874 4.0863 2.9967 2.9967
C5 2.4988 1.5147 2.5698 3.0105 3.5009 2.7367 3.5293 2.7214 4.0978 1.0948 1.0987 1.0987
H6 1.0887 2.1297 2.6674 4.0122 3.5009 1.8540 2.3653 4.6806 4.6741 3.7021 4.1578 4.1578
H7 1.0880 2.1339 3.4458 4.6325 2.7367 1.8540 3.6950 4.9148 5.5578 2.3897 3.5040 3.5040
H8 2.6075 2.1703 1.0921 2.0980 3.5293 2.3653 3.6950 3.0865 2.4270 4.3295 3.8771 3.8771
H9 4.1441 2.8149 2.1362 1.0878 2.7214 4.6806 4.9148 3.0865 1.8490 3.8073 2.5126 2.5126
H10 4.5599 3.4914 2.1215 1.0874 4.0978 4.6741 5.5578 2.4270 1.8490 5.1716 4.0325 4.0325
H11 2.6144 2.1648 3.4904 4.0863 1.0948 3.7021 2.3897 4.3295 3.8073 5.1716 1.7766 1.7766
H12 3.2266 2.1689 2.8703 2.9967 1.0987 4.1578 3.5040 3.8771 2.5126 4.0325 1.7766 1.7650
H13 3.2266 2.1689 2.8703 2.9967 1.0987 4.1578 3.5040 3.8771 2.5126 4.0325 1.7766 1.7650
Maximum atom distance is 5.5578Å between atoms H7 and H10.
picture of 1,3-Butadiene, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 119.737 C1 C2 C5 121.369
C2 C3 C4 126.472 C3 C2 C5 118.894
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 121.361 C2 C1 H7 121.826
C2 C3 H8 115.053 C2 C5 H11 111.087
C2 C5 H12 111.180 C2 C5 H13 111.180
C3 C4 H9 122.489 C3 C4 H10 121.080
C4 C3 H8 118.475 H6 C1 H7 116.813
H9 C4 H10 116.431 H11 C5 H12 108.176
H11 C5 H13 108.176 H12 C5 H13 106.875

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