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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

B3PW91/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.2840 -0.8383 1.1062   -0.2883 -0.6941 1.2009
C2 0.4040 -0.0080 0.4123   -0.4026 0.0465 0.4111
H3 -0.6313 1.2718 -0.9422   0.6403 1.1410 -1.0918
Cl4 -2.2635 -0.1936 -0.0263   2.2614 -0.2181 -0.0076
C5 -0.6584 0.4529 -0.2327   0.6619 0.4145 -0.2878
H6 1.7605 1.3969 -0.4537   -1.7484 1.3487 -0.6167
H7 2.1418 0.9305 1.1941   -2.1285 1.0907 1.0764
C8 1.7862 0.5420 0.2307   -1.7800 0.5840 0.1669
H9 3.7794 -0.0881 -0.3738   -3.7813 -0.0951 -0.3517
H10 2.8354 -1.3634 0.3999   -2.8470 -1.2759 0.5697
H11 2.4736 -0.8875 -1.2612   -2.4865 -1.0099 -1.1378
C12 2.7741 -0.5087 -0.2807   -2.7799 -0.5112 -0.2102
Atom - Atom Distances (Å)
  H1 C2 H3 Cl4 C5 H6 H7 C8 H9 H10 H11 C12
H1 1.0887 3.0800 2.8615 2.0852 3.0998 2.5666 2.2199 3.8692 2.6989 3.2251 2.8693
C2 1.0887 2.1318 2.7097 1.3256 2.1362 2.1241 1.4986 3.4666 2.7837 2.8032 2.5196
H3 3.0800 2.1318 2.3771 1.0839 2.4443 3.5171 2.7843 4.6504 4.5567 3.7954 3.8993
Cl4 2.8615 2.7097 2.3771 1.7427 4.3479 4.7073 4.1239 6.0538 5.2486 4.9444 5.0539
C5 2.0852 1.3256 1.0839 1.7427 2.6059 3.1788 2.4897 4.4728 3.9882 3.5587 3.5650
H6 3.0998 2.1362 2.4443 4.3479 2.6059 1.7544 1.0954 2.5075 3.0827 2.5257 2.1653
H7 2.5666 2.1241 3.5171 4.7073 3.1788 1.7544 1.0979 2.4854 2.5246 3.0730 2.1554
C8 2.2199 1.4986 2.7843 4.1239 2.4897 1.0954 1.0979 2.1761 2.1817 2.1776 1.5302
H9 3.8692 3.4666 4.6504 6.0538 4.4728 2.5075 2.4854 2.1761 1.7653 1.7696 1.0936
H10 2.6989 2.7837 4.5567 5.2486 3.9882 3.0827 2.5246 2.1817 1.7653 1.7654 1.0943
H11 3.2251 2.8032 3.7954 4.9444 3.5587 2.5257 3.0730 2.1776 1.7696 1.7654 1.0932
C12 2.8693 2.5196 3.8993 5.0539 3.5650 2.1653 2.1554 1.5302 1.0936 1.0943 1.0932
Maximum atom distance is 6.0538Å 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 123.474 C2 C8 C12 112.585
C5 C2 C8 123.548
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C5 119.143 H1 C2 C8 117.305
C2 C5 H3 124.137 C2 C8 H6 109.907
C2 C8 H7 108.800 H3 C5 Cl4 112.389
H6 C8 H7 106.237 H6 C8 C12 110.009
H7 C8 C12 109.092 C8 C12 H9 110.970
C8 C12 H10 111.379 C8 C12 H11 111.114
H9 C12 H10 107.571 H9 C12 H11 108.032
H10 C12 H11 107.609

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