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Geometry for CH2ClCHCHCH3 (2-Butene, 1-chloro-) 1A C1

1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 INChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N

CID/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.7788 0.8132 0.1257   0.7988 0.8012 0.0604
C2 0.5174 0.1523 0.4470   -0.5116 0.1990 0.4353
C3 1.5954 0.2499 -0.3192   -1.5903 0.2636 -0.3334
C4 2.9191 -0.3796 -0.0161   -2.9275 -0.3080 0.0210
Cl5 -2.0929 -0.3907 -0.1095   2.0823 -0.4492 -0.0845
H6 -1.1119 1.4604 0.9313   1.1512 1.5003 0.8127
H7 -0.7128 1.3932 -0.7887   0.7427 1.3102 -0.8960
H8 0.5464 -0.4233 1.3642   -0.5503 -0.3032 1.3943
H9 1.5363 0.8222 -1.2392   -1.5215 0.7615 -1.2950
H10 2.8867 -0.9376 0.9177   -2.9043 -0.7928 0.9951
H11 3.2135 -1.0636 -0.8128   -3.2420 -1.0441 -0.7196
H12 3.7016 0.3759 0.0639   -3.6910 0.4704 0.0445
Atom - Atom Distances (Å)
  C1 C2 C3 C4 Cl5 H6 H7 H8 H9 H10 H11 H12
C1 1.4901 2.4803 3.8881 1.7976 1.0858 1.0849 2.1953 2.6875 4.1386 4.5102 4.5021
C2 1.4901 1.3261 2.5031 2.7236 2.1449 2.1402 1.0833 2.0809 2.6500 3.2147 3.2149
C3 2.4803 1.3261 1.4968 3.7493 3.2185 2.6182 2.0947 1.0851 2.1465 2.1418 2.1445
C4 3.8881 2.5031 1.4968 5.0128 4.5313 4.1146 2.7453 2.2028 1.0882 1.0905 1.0906
Cl5 1.7976 2.7236 3.7493 5.0128 2.3393 2.3555 3.0230 3.9898 5.1137 5.3949 5.8475
H6 1.0858 2.1449 3.2185 4.5313 2.3393 1.7670 2.5468 3.4830 4.6625 5.3030 5.0098
H7 1.0849 2.1402 2.6182 4.1146 2.3555 1.7670 3.0855 2.3638 4.6152 4.6317 4.6096
H8 2.1953 1.0833 2.0947 2.7453 3.0230 2.5468 3.0855 3.0511 2.4373 3.5018 3.5049
H9 2.6875 2.0809 1.0851 2.2028 3.9898 3.4830 2.3638 3.0511 3.0939 2.5595 2.5662
H10 4.1386 2.6500 2.1465 1.0882 5.1137 4.6625 4.6152 2.4373 3.0939 1.7656 1.7659
H11 4.5102 3.2147 2.1418 1.0905 5.3949 5.3030 4.6317 3.5018 2.5595 1.7656 1.7548
H12 4.5021 3.2149 2.1445 1.0906 5.8475 5.0098 4.6096 3.5049 2.5662 1.7659 1.7548
Maximum atom distance is 5.8475Å between atoms Cl5 and H12.
picture of 2-Butene, 1-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 123.357 C2 C1 Cl5 111.535
C2 C3 C4 124.812
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.203 C2 C1 H6 111.795
C2 C1 H7 111.466 C2 C3 H9 118.978
C3 C2 H8 120.438 C3 C4 H10 111.287
C3 C4 H11 110.770 C3 C4 H12 110.975
C4 C3 H9 116.210 Cl5 C1 H6 105.783
Cl5 C1 H7 106.994 H6 C1 H7 108.991
H10 C4 H11 108.258 H10 C4 H12 108.277
H11 C4 H12 107.123

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