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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

MP2/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.2817 -0.8234 1.1292   -0.2854 -0.6613 1.2303
C2 0.4055 -0.0026 0.4236   -0.4039 0.0584 0.4211
H3 -0.6251 1.2642 -0.9617   0.6338 1.1172 -1.1243
Cl4 -2.2561 -0.1946 -0.0255   2.2540 -0.2189 -0.0044
C5 -0.6579 0.4553 -0.2402   0.6614 0.4123 -0.3008
H6 1.7568 1.3933 -0.4646   -1.7450 1.3358 -0.6436
H7 2.1517 0.9395 1.1887   -2.1381 1.1123 1.0566
C8 1.7879 0.5480 0.2310   -1.7817 0.5920 0.1594
H9 3.7656 -0.1047 -0.3929   -3.7679 -0.1187 -0.3665
H10 2.8155 -1.3628 0.4070   -2.8270 -1.2674 0.5931
H11 2.4366 -0.8975 -1.2558   -2.4497 -1.0336 -1.1181
C12 2.7596 -0.5175 -0.2839   -2.7655 -0.5232 -0.2053
Atom - Atom Distances (Å)
  H1 C2 H3 Cl4 C5 H6 H7 C8 H9 H10 H11 C12
H1 1.0895 3.0907 2.8581 2.0960 3.1033 2.5707 2.2263 3.8693 2.6894 3.2152 2.8689
C2 1.0895 2.1415 2.7060 1.3346 2.1363 2.1265 1.5005 3.4594 2.7674 2.7833 2.5115
H3 3.0907 2.1415 2.3800 1.0844 2.4367 3.5270 2.7853 4.6342 4.5401 3.7595 3.8846
Cl4 2.8581 2.7060 2.3800 1.7386 4.3379 4.7105 4.1196 6.0335 5.2223 4.9019 5.0327
C5 2.0960 1.3346 1.0844 1.7386 2.6002 3.1890 2.4925 4.4614 3.9735 3.5267 3.5535
H6 3.1033 2.1363 2.4367 4.3379 2.6002 1.7593 1.0952 2.5068 3.0784 2.5171 2.1654
H7 2.5707 2.1265 3.5270 4.7105 3.1890 1.7593 1.0967 2.4893 2.5204 3.0711 2.1589
C8 2.2263 1.5005 2.7853 4.1196 2.4925 1.0952 1.0967 2.1741 2.1767 2.1728 1.5312
H9 3.8693 3.4594 4.6342 6.0335 4.4614 2.5068 2.4893 2.1741 1.7679 1.7719 1.0929
H10 2.6894 2.7674 4.5401 5.2223 3.9735 3.0784 2.5204 2.1767 1.7679 1.7678 1.0932
H11 3.2152 2.7833 3.7595 4.9019 3.5267 2.5171 3.0711 2.1728 1.7719 1.7678 1.0924
C12 2.8689 2.5115 3.8846 5.0327 3.5535 2.1654 2.1589 1.5312 1.0929 1.0932 1.0924
Maximum atom distance is 6.0335Å 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 122.868 C2 C8 C12 111.870
C5 C2 C8 122.979
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C5 119.349 H1 C2 C8 117.666
C2 C5 H3 124.251 C2 C8 H6 109.793
C2 C8 H7 108.938 H3 C5 Cl4 112.881
H6 C8 H7 106.773 H6 C8 C12 109.963
H7 C8 C12 109.364 C8 C12 H9 110.786
C8 C12 H10 110.976 C8 C12 H11 110.709
H9 C12 H10 107.941 H9 C12 H11 108.352
H10 C12 H11 107.964

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