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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/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.2606 -0.8105 1.0999   -0.2648 -0.6728 1.1882
C2 0.3899 0.0005 0.4071   -0.3885 0.0523 0.4051
H3 -0.6140 1.2529 -0.9420   0.6231 1.1271 -1.0842
Cl4 -2.2486 -0.1945 -0.0248   2.2465 -0.2188 -0.0066
C5 -0.6533 0.4513 -0.2362   0.6569 0.4138 -0.2891
H6 1.7548 1.3815 -0.4614   -1.7427 1.3353 -0.6170
H7 2.1264 0.9332 1.1772   -2.1132 1.0867 1.0638
C8 1.7773 0.5444 0.2256   -1.7711 0.5851 0.1637
H9 3.7594 -0.1002 -0.3627   -3.7614 -0.1041 -0.3403
H10 2.8131 -1.3534 0.4107   -2.8249 -1.2671 0.5731
H11 2.4654 -0.8928 -1.2423   -2.4782 -1.0078 -1.1233
C12 2.7627 -0.5137 -0.2727   -2.7685 -0.5142 -0.2044
Atom - Atom Distances (Å)
  H1 C2 H3 Cl4 C5 H6 H7 C8 H9 H10 H11 C12
H1 1.0744 3.0319 2.8179 2.0525 3.0782 2.5549 2.2138 3.8582 2.6991 3.2178 2.8693
C2 1.0744 2.0968 2.6807 1.3059 2.1271 2.1162 1.5012 3.4578 2.7757 2.7976 2.5212
H3 3.0319 2.0968 2.3681 1.0687 2.4206 3.4789 2.7538 4.6145 4.5131 3.7653 3.8693
Cl4 2.8179 2.6807 2.3681 1.7340 4.3245 4.6751 4.1008 6.0183 5.2109 4.9185 5.0276
C5 2.0525 1.3059 1.0687 1.7340 2.5913 3.1554 2.4758 4.4488 3.9612 3.5419 3.5499
H6 3.0782 2.1271 2.4206 4.3245 2.5913 1.7390 1.0831 2.4947 3.0594 2.5075 2.1548
H7 2.5549 2.1162 3.4789 4.6751 3.1554 1.7390 1.0856 2.4710 2.5075 3.0502 2.1449
C8 2.2138 1.5012 2.7538 4.1008 2.4758 1.0831 1.0856 2.1657 2.1700 2.1666 1.5293
H9 3.8582 3.4578 4.6145 6.0183 4.4488 2.4947 2.4710 2.1657 1.7505 1.7540 1.0829
H10 2.6991 2.7757 4.5131 5.2109 3.9612 3.0594 2.5075 2.1700 1.7505 1.7508 1.0838
H11 3.2178 2.7976 3.7653 4.9185 3.5419 2.5075 3.0502 2.1666 1.7540 1.7508 1.0827
C12 2.8693 2.5212 3.8693 5.0276 3.5499 2.1548 2.1449 1.5293 1.0829 1.0838 1.0827
Maximum atom distance is 6.0183Å 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 123.113 C2 C8 C12 112.592
C5 C2 C8 123.612
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C5 118.822 H1 C2 C8 117.564
C2 C5 H3 123.707 C2 C8 H6 109.729
C2 C8 H7 108.716 H3 C5 Cl4 113.179
H6 C8 H7 106.611 H6 C8 C12 109.967
H7 C8 C12 109.036 C8 C12 H9 110.852
C8 C12 H10 111.136 C8 C12 H11 110.925
H9 C12 H10 107.785 H9 C12 H11 108.181
H10 C12 H11 107.825

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