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Geometry for CH2CCHCH3 (1,2-Butadiene) 1A' CS

1910171554
InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3 INChIKey=QNRMTGGDHLBXQZ-UHFFFAOYSA-N

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6802 1.8329 0.0000   1.6130 -1.1047 0.0000
C2 0.0000 0.7135 0.0000   0.6921 -0.1732 0.0000
C3 0.6774 -0.4078 0.0000   -0.2312 0.7561 0.0000
C4 0.0711 -1.7822 0.0000   -1.7116 0.5015 0.0000
H5 -0.9733 2.3178 0.9318   2.0123 -1.5068 0.9318
H6 -0.9733 2.3178 -0.9318   2.0123 -1.5068 -0.9318
H7 1.7692 -0.3434 0.0000   0.0962 1.7997 0.0000
H8 -1.0227 -1.7337 0.0000   -1.9300 -0.5714 0.0000
H9 0.3953 -2.3484 -0.8843   -2.1822 0.9534 -0.8843
H10 0.3953 -2.3484 0.8843   -2.1822 0.9534 0.8843
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3099 2.6199 3.6923 1.0906 1.0906 3.2766 3.5830 4.4070 4.4070
C2 1.3099 1.3100 2.4966 2.0952 2.0952 2.0609 2.6522 3.2114 3.2114
C3 2.6199 1.3100 1.5021 3.3200 3.3200 1.0938 2.1559 2.1511 2.1511
C4 3.6923 2.4966 1.5021 4.3323 4.3323 2.2257 1.0949 1.0989 1.0989
H5 1.0906 2.0952 3.3200 4.3323 1.8636 3.9335 4.1576 5.1908 4.8630
H6 1.0906 2.0952 3.3200 4.3323 1.8636 3.9335 4.1576 4.8630 5.1908
H7 3.2766 2.0609 1.0938 2.2257 3.9335 3.9335 3.1189 2.5864 2.5864
H8 3.5830 2.6522 2.1559 1.0949 4.1576 4.1576 3.1189 1.7806 1.7806
H9 4.4070 3.2114 2.1511 1.0989 5.1908 4.8630 2.5864 1.7806 1.7686
H10 4.4070 3.2114 2.1511 1.0989 4.8630 5.1908 2.5864 1.7806 1.7686
Maximum atom distance is 5.1908Å between atoms H5 and H9.
picture of 1,2-Butadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 179.853 C2 C3 C4 125.061
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.305 C2 C1 H6 121.305
C2 C3 H7 117.761 C3 C4 H8 111.264
C3 C4 H9 110.631 C3 C4 H10 110.631
C4 C3 H7 117.178 H5 C1 H6 117.390
H8 C4 H9 108.512 H8 C4 H10 108.512
H9 C4 H10 107.162

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