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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/CEP-121G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.1541 -0.9876 1.0051   0.1341 -0.7067 1.2215
C2 -0.0554 -0.0814 0.4052   0.0610 0.0215 0.4120
H3 -1.1611 1.3255 -0.8265   1.1981 1.0163 -1.1489
Cl4 -2.8018 -0.3248 -0.0664   2.7831 -0.4631 -0.0119
C5 -1.1377 0.4354 -0.2060   1.1504 0.3147 -0.3222
H6 1.2926 1.4521 -0.3101   -1.2356 1.3855 -0.6551
H7 1.6726 0.8331 1.2991   -1.6056 1.2133 1.0627
C8 1.3353 0.5347 0.2936   -1.3042 0.6541 0.1624
H9 3.3686 0.0095 -0.3533   -3.3722 0.0789 -0.3077
H10 2.4467 -1.3691 0.2834   -2.4963 -1.1353 0.6486
H11 2.0877 -0.7381 -1.3371   -2.1470 -0.9533 -1.0829
C12 2.3727 -0.4517 -0.3168   -2.3964 -0.4046 -0.1659
Atom - Atom Distances (Å)
  H1 C2 H3 Cl4 C5 H6 H7 C8 H9 H10 H11 C12
H1 1.0913 3.1176 2.9322 2.1117 3.1264 2.5958 2.2454 3.9050 2.7259 3.2518 2.9016
C2 1.0913 2.1723 2.7972 1.3461 2.1634 2.1497 1.5251 3.5083 2.8167 2.8390 2.5601
H3 3.1176 2.1723 2.4482 1.0853 2.5106 3.5764 2.8482 4.7407 4.6378 3.8825 3.9882
Cl4 2.9322 2.7972 2.4482 1.8349 4.4700 4.8193 4.2408 6.1862 5.3628 5.0688 5.1821
C5 2.1117 1.3461 1.0853 1.8349 2.6364 3.2127 2.5249 4.5288 4.0427 3.6138 3.6225
H6 3.1264 2.1634 2.5106 4.4700 2.6364 1.7655 1.0990 2.5285 3.1054 2.5464 2.1889
H7 2.5958 2.1497 3.5764 4.8193 3.2127 1.7655 1.1018 2.5071 2.5457 3.0969 2.1799
C8 2.2454 1.5251 2.8482 4.2408 2.5249 1.0990 1.1018 2.1974 2.2045 2.2012 1.5562
H9 3.9050 3.5083 4.7407 6.1862 4.5288 2.5285 2.5071 2.1974 1.7765 1.7797 1.0982
H10 2.7259 2.8167 4.6378 5.3628 4.0427 3.1054 2.5457 2.2045 1.7765 1.7757 1.0987
H11 3.2518 2.8390 3.8825 5.0688 3.6138 2.5464 3.0969 2.2012 1.7797 1.7757 1.0974
C12 2.9016 2.5601 3.9882 5.1821 3.6225 2.1889 2.1799 1.5562 1.0982 1.0987 1.0974
Maximum atom distance is 6.1862Å 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 122.385 C2 C8 C12 112.369
C5 C2 C8 123.014
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C5 119.717 H1 C2 C8 117.266
C2 C5 H3 126.284 C2 C8 H6 109.993
C2 C8 H7 108.768 H3 C5 Cl4 111.331
H6 C8 H7 106.684 H6 C8 C12 109.853
H7 C8 C12 109.000 C8 C12 H9 110.575
C8 C12 H10 111.092 C8 C12 H11 110.913
H9 C12 H10 107.926 H9 C12 H11 108.309
H10 C12 H11 107.908

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