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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

B97D3/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6926 1.8255 0.0000   1.5963 -1.1242 0.0000
C2 0.0000 0.7157 0.0000   0.6933 -0.1777 0.0000
C3 0.6837 -0.3999 0.0000   -0.2176 0.7615 0.0000
C4 0.0787 -1.7828 0.0000   -1.7075 0.5189 0.0000
H5 -0.9929 2.3101 0.9291   1.9912 -1.5354 0.9291
H6 -0.9929 2.3101 -0.9291   1.9912 -1.5354 -0.9291
H7 1.7748 -0.3382 0.0000   0.1131 1.8032 0.0000
H8 -1.0141 -1.7365 0.0000   -1.9339 -0.5511 0.0000
H9 0.4032 -2.3481 -0.8837   -2.1745 0.9736 -0.8837
H10 0.4032 -2.3481 0.8837   -2.1745 0.9736 0.8837
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3081 2.6165 3.6898 1.0901 1.0901 3.2817 3.5765 4.4046 4.4046
C2 1.3081 1.3084 2.4998 2.0955 2.0955 2.0642 2.6536 3.2141 3.2141
C3 2.6165 1.3084 1.5095 3.3194 3.3194 1.0929 2.1607 2.1576 2.1576
C4 3.6898 2.4998 1.5095 4.3318 4.3318 2.2280 1.0937 1.0981 1.0981
H5 1.0901 2.0955 3.3194 4.3318 1.8582 3.9417 4.1520 5.1899 4.8632
H6 1.0901 2.0955 3.3194 4.3318 1.8582 3.9417 4.1520 4.8632 5.1899
H7 3.2817 2.0642 1.0929 2.2280 3.9417 3.9417 3.1198 2.5888 2.5888
H8 3.5765 2.6536 2.1607 1.0937 4.1520 4.1520 3.1198 1.7787 1.7787
H9 4.4046 3.2141 2.1576 1.0981 5.1899 4.8632 2.5888 1.7787 1.7674
H10 4.4046 3.2141 2.1576 1.0981 4.8632 5.1899 2.5888 1.7787 1.7674
Maximum atom distance is 5.1899Å 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 179.532 C2 C3 C4 124.874
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.536 C2 C1 H6 121.536
C2 C3 H7 118.264 C3 C4 H8 111.199
C3 C4 H9 110.684 C3 C4 H10 110.684
C4 C3 H7 116.863 H5 C1 H6 116.927
H8 C4 H9 108.484 H8 C4 H10 108.484
H9 C4 H10 107.177

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