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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

B3LYP/LANL2DZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.2630 -0.9610 1.0270   0.2438 -0.6839 1.2330
C2 -0.1848 -0.0816 0.3870   0.1896 0.0095 0.3932
H3 -1.3180 1.2420 -0.8972   1.3503 0.9132 -1.1946
Cl4 -2.9128 -0.4009 -0.0549   2.8909 -0.5393 0.0174
C5 -1.2763 0.3836 -0.2371   1.2861 0.2510 -0.3393
H6 1.1394 1.4204 -0.4139   -1.0858 1.3233 -0.7461
H7 1.5127 0.9122 1.2350   -1.4443 1.2635 0.9813
C8 1.1888 0.5461 0.2488   -1.1583 0.6467 0.1157
H9 3.2307 0.0087 -0.3384   -3.2340 0.0765 -0.2959
H10 2.3148 -1.3356 0.3730   -2.3616 -1.0881 0.7214
H11 1.9704 -0.8125 -1.2873   -2.0315 -1.0153 -1.0207
C12 2.2394 -0.4594 -0.2844   -2.2629 -0.4095 -0.1362
Atom - Atom Distances (Å)
  H1 C2 H3 Cl4 C5 H6 H7 C8 H9 H10 H11 C12
H1 1.0904 3.1095 2.9165 2.1054 3.1167 2.5895 2.2326 3.8743 2.6857 3.2196 2.8694
C2 1.0904 2.1646 2.7820 1.3407 2.1566 2.1420 1.5165 3.4928 2.7966 2.8253 2.5437
H3 3.1095 2.1646 2.4397 1.0836 2.5108 3.5591 2.8428 4.7459 4.6319 3.8970 3.9907
Cl4 2.9165 2.7820 2.4397 1.8240 4.4572 4.7930 4.2205 6.1637 5.3278 5.0532 5.1577
C5 2.1054 1.3407 1.0836 1.8240 2.6347 3.1976 2.5177 4.5237 4.0279 3.6159 3.6157
H6 3.1167 2.1566 2.5108 4.4572 2.6347 1.7653 1.0982 2.5243 3.0978 2.5375 2.1818
H7 2.5895 2.1420 3.5591 4.7930 3.1976 1.7653 1.1007 2.4987 2.5375 3.0897 2.1721
C8 2.2326 1.5165 2.8428 4.2205 2.5177 1.0982 1.1007 2.1915 2.1964 2.1946 1.5489
H9 3.8743 3.4928 4.7459 6.1637 4.5237 2.5243 2.4987 2.1915 1.7754 1.7785 1.0975
H10 2.6857 2.7966 4.6319 5.3278 4.0279 3.0978 2.5375 2.1964 1.7754 1.7746 1.0981
H11 3.2196 2.8253 3.8970 5.0532 3.6159 2.5375 3.0897 2.1946 1.7785 1.7746 1.0967
C12 2.8694 2.5437 3.9907 5.1577 3.6157 2.1818 2.1721 1.5489 1.0975 1.0981 1.0967
Maximum atom distance is 6.1637Å 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 122.326 C2 C8 C12 112.156
C5 C2 C8 123.460
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C5 119.650 H1 C2 C8 116.888
C2 C5 H3 126.143 C2 C8 H6 110.109
C2 C8 H7 108.814 H3 C5 Cl4 111.532
H6 C8 H7 106.800 H6 C8 C12 109.850
H7 C8 C12 108.953 C8 C12 H9 110.654
C8 C12 H10 111.004 C8 C12 H11 110.940
H9 C12 H10 107.921 H9 C12 H11 108.298
H10 C12 H11 107.904

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