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Geometry for CH2CClCHCH2 (1,3-Butadiene, 2-chloro-) 1A' CS

1910171554
InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 INChIKey=YACLQRRMGMJLJV-UHFFFAOYSA-N

B3LYP/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3381 1.8853 0.0000   0.7311 -1.7704 0.0000
C2 0.0000 0.5929 0.0000   0.1260 -0.5794 0.0000
C3 1.3786 0.1015 0.0000   -1.3255 -0.3922 0.0000
C4 1.7656 -1.1767 0.0000   -1.9754 0.7745 0.0000
Cl5 -1.2877 -0.6318 0.0000   1.1240 0.8911 0.0000
H6 0.4351 2.6465 0.0000   0.1374 -2.6785 0.0000
H7 -1.3688 2.2135 0.0000   1.8080 -1.8720 0.0000
H8 2.1223 0.8952 0.0000   -1.8835 -1.3259 0.0000
H9 2.8164 -1.4423 0.0000   -3.0586 0.8107 0.0000
H10 1.0491 -1.9897 0.0000   -1.4480 1.7212 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10
C1 1.3359 2.4757 3.7150 2.6903 1.0849 1.0817 2.6521 4.5851 4.1158
C2 1.3359 1.4636 2.4998 1.7771 2.0991 2.1213 2.1437 3.4748 2.7875
C3 2.4757 1.4636 1.3354 2.7653 2.7143 3.4654 1.0877 2.1096 2.1169
C4 3.7150 2.4998 1.3354 3.1016 4.0480 4.6171 2.1024 1.0838 1.0837
Cl5 2.6903 1.7771 2.7653 3.1016 3.7034 2.8465 3.7363 4.1834 2.7026
H6 1.0849 2.0991 2.7143 4.0480 3.7034 1.8551 2.4318 4.7317 4.6766
H7 1.0817 2.1213 3.4654 4.6171 2.8465 1.8551 3.7317 5.5570 4.8490
H8 2.6521 2.1437 1.0877 2.1024 3.7363 2.4318 3.7317 2.4384 3.0781
H9 4.5851 3.4748 2.1096 1.0838 4.1834 4.7317 5.5570 2.4384 1.8502
H10 4.1158 2.7875 2.1169 1.0837 2.7026 4.6766 4.8490 3.0781 1.8502
Maximum atom distance is 5.5570Å between atoms H7 and H9.
picture of 1,3-Butadiene, 2-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 124.279 C1 C2 Cl5 118.905
C2 C3 C4 126.468 C3 C2 Cl5 116.815
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 119.894 C2 C1 H7 122.322
C2 C3 H8 113.514 C3 C4 H9 121.034
C3 C4 H10 121.761 C4 C3 H8 120.018
H6 C1 H7 117.784 H9 C4 H10 117.205

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