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Geometry for CH2CHCH2CH2Cl (1-Butene, 4-chloro-) 1A C1

1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2 INChIKey=WKEVRZCQFQDCIR-UHFFFAOYSA-N

MP2/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 3.3548 -1.3115 -0.4340   -3.3836 -1.2407 -0.4184
C2 1.4610 -0.4554 0.2000   -1.4698 -0.4231 0.2063
H3 3.2865 0.5692 -0.4125   -3.2748 0.6382 -0.4045
C4 2.7764 -0.3928 -0.2440   -2.7850 -0.3339 -0.2338
H5 0.2940 0.8139 1.5527   -0.2715 0.8261 1.5503
C6 0.6069 0.7975 0.4852   -0.5881 0.8122 0.4839
H7 -1.2107 1.8505 -0.2499   1.2494 1.8230 -0.2610
H8 -0.4253 0.7618 -1.4846   0.4369 0.7466 -1.4889
C9 -0.6682 0.9001 -0.4142   0.6861 0.8839 -0.4199
H10 0.9840 -1.4364 0.3609   -1.0135 -1.4135 0.3696
H11 1.2202 1.7080 0.2933   -1.1823 1.7350 0.2903
Cl12 -1.9153 -0.4737 0.0125   1.9047 -0.5147 0.0084
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 H7 H8 C9 H10 H11 Cl12
H1 2.1729 1.8820 1.1021 4.2229 3.5838 5.5566 4.4375 4.5909 2.5037 3.7686 5.3550
C2 2.1729 2.1811 1.3897 2.1915 1.5428 3.5577 2.8066 2.5977 1.1026 2.1787 3.3816
H3 1.8820 2.1811 1.1018 3.5884 2.8352 4.6790 3.8684 3.9686 3.1499 2.4626 5.3223
C4 1.1021 1.3897 1.1018 3.2934 2.5797 4.5748 3.6225 3.6832 2.1605 2.6690 4.6994
H5 4.2229 2.1915 3.5884 3.2934 1.1125 2.5667 3.1217 2.1913 2.6383 1.8009 2.9852
C6 3.5838 1.5428 2.8352 2.5797 1.1125 2.2256 2.2241 1.5638 2.2688 1.1145 2.8637
H7 5.5566 3.5577 4.6790 4.5748 2.5667 2.2256 1.8239 1.1065 3.9992 2.4950 2.4427
H8 4.4375 2.8066 3.8684 3.6225 3.1217 2.2241 1.8239 1.1063 3.1974 2.6008 2.4469
C9 4.5909 2.5977 3.9686 3.6832 2.1913 1.5638 1.1065 1.1063 2.9648 2.1724 1.9039
H10 2.5037 1.1026 3.1499 2.1605 2.6383 2.2688 3.9992 3.1974 2.9648 3.1539 3.0748
H11 3.7686 2.1787 2.4626 2.6690 1.8009 1.1145 2.4950 2.6008 2.1724 3.1539 3.8302
Cl12 5.3550 3.3816 5.3223 4.6994 2.9852 2.8637 2.4427 2.4469 1.9039 3.0748 3.8302
Maximum atom distance is 5.5566Å between atoms H1 and H7.
picture of 1-Butene, 4-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C6 C9 113.477 C4 C2 C6 123.123
C6 C9 Cl12 110.967
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 C2 120.951 H1 C4 H3 117.283
C2 C4 H3 121.764 C2 C6 H5 110.190
C2 C6 H11 109.085 C4 C2 H10 119.746
H5 C6 C9 108.755 H5 C6 H11 107.932
C6 C2 H10 117.130 C6 C9 H7 111.764
C6 C9 H8 111.668 H7 C9 H8 111.023
H7 C9 Cl12 105.383 H8 C9 Cl12 105.688
C9 C6 H11 107.221

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