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Geometry for CHClCHCH2CH3 ((E)-1-Chloro-1-butene) 1A C1

1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3+ INChIKey=DUDKKPVINWLFBI-ONEGZZNKSA-N

HF/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.2732 -0.8514 1.0746   0.2674 -0.7233 1.1660
C2 0.3977 -0.0128 0.4004   0.3986 0.0298 0.3987
H3 -0.6338 1.2919 -0.9196   -0.6232 1.1824 -1.0628
Cl4 -2.2639 -0.1954 -0.0259   -2.2658 -0.1742 -0.0001
C5 -0.6566 0.4632 -0.2305   -0.6525 0.4398 -0.2819
H6 1.7661 1.3941 -0.4429   1.7787 1.3152 -0.6043
H7 2.1316 0.9125 1.2033   2.1435 1.0247 1.0863
C8 1.7885 0.5402 0.2349   1.7943 0.5458 0.1683
H9 3.7801 -0.0826 -0.3591   3.7782 -0.1620 -0.3518
H10 2.8316 -1.3639 0.3956   2.8190 -1.3371 0.5480
H11 2.4842 -0.8734 -1.2637   2.4724 -1.0395 -1.1566
C12 2.7793 -0.5081 -0.2796   2.7735 -0.5652 -0.2221
Atom - Atom Distances (Å)
  H1 C2 H3 Cl4 C5 H6 H7 C8 H9 H10 H11 C12
H1 1.0832 3.0648 2.8423 2.0726 3.0941 2.5655 2.2220 3.8658 2.6961 3.2181 2.8691
C2 1.0832 2.1233 2.7018 1.3176 2.1361 2.1231 1.5058 3.4673 2.7837 2.8041 2.5258
H3 3.0648 2.1233 2.3808 1.0780 2.4489 3.5068 2.7866 4.6568 4.5598 3.8116 3.9113
Cl4 2.8423 2.7018 2.3808 1.7490 4.3522 4.6967 4.1269 6.0543 5.2448 4.9534 5.0593
C5 2.0726 1.3176 1.0780 1.7490 2.6041 3.1673 2.4902 4.4720 3.9872 3.5663 3.5709
H6 3.0941 2.1361 2.4489 4.3522 2.6041 1.7537 1.0905 2.4988 3.0733 2.5161 2.1614
H7 2.5655 2.1231 3.5068 4.6967 3.1673 1.7537 1.0927 2.4797 2.5149 3.0659 2.1533
C8 2.2220 1.5058 2.7866 4.1269 2.4902 1.0905 1.0927 2.1697 2.1771 2.1744 1.5315
H9 3.8658 3.4673 4.6568 6.0543 4.4720 2.4988 2.4797 2.1697 1.7638 1.7672 1.0904
H10 2.6961 2.7837 4.5598 5.2448 3.9872 3.0733 2.5149 2.1771 1.7638 1.7648 1.0913
H11 3.2181 2.8041 3.8116 4.9534 3.5663 2.5161 3.0659 2.1744 1.7672 1.7648 1.0904
C12 2.8691 2.5258 3.9113 5.0593 3.5709 2.1614 2.1533 1.5315 1.0904 1.0913 1.0904
Maximum atom distance is 6.0543Å between atoms Cl4 and H9.
picture of (E)-1-Chloro-1-butene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C5 Cl4 122.910 C2 C8 C12 112.523
C5 C2 C8 123.624
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C5 119.059 H1 C2 C8 117.316
C2 C5 H3 124.529 C2 C8 H6 109.691
C2 C8 H7 108.531 H3 C5 Cl4 112.561
H6 C8 H7 106.889 H6 C8 C12 109.902
H7 C8 C12 109.134 C8 C12 H9 110.561
C8 C12 H10 111.097 C8 C12 H11 110.941
H9 C12 H10 107.884 H9 C12 H11 108.261
H10 C12 H11 107.976

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