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Geometry for CH2CHCH2CH3 (1-Butene) 1A C1

1910171554
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N

MP2/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7032 -0.2649 -0.2944   -1.7051 -0.1687 0.3495
C2 0.5414 0.5397 0.2960   -0.5386 0.4370 -0.4370
C3 -0.7130 -0.2762 0.3669   0.7134 -0.3690 -0.2724
C4 -1.8416 0.0045 -0.2882   1.8406 0.0808 0.2832
H5 -0.6690 -1.1689 0.9870   0.6686 -1.3991 -0.6193
H6 1.4712 -0.5834 -1.3117   -1.4775 -0.1916 1.4162
H7 2.6205 0.3255 -0.3207   -2.6205 0.4075 0.2063
H8 1.8974 -1.1602 0.2994   -1.9001 -1.1937 0.0278
H9 0.8159 0.8787 1.3003   -0.8086 0.4833 -1.4970
H10 0.3615 1.4353 -0.3045   -0.3579 1.4641 -0.1091
H11 -1.9218 0.8831 -0.9178   1.9215 1.0999 0.6434
H12 -2.7155 -0.6293 -0.2137   2.7128 -0.5506 0.3920
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5317 2.5052 3.5551 2.8437 1.0909 1.0911 1.0918 2.1537 2.1659 3.8533 4.4345
C2 1.5317 1.4981 2.5112 2.2050 2.1705 2.1792 2.1746 1.0949 1.0932 2.7674 3.4977
C3 2.5052 1.4981 1.3348 1.0878 2.7718 3.4565 2.7569 2.1313 2.1295 2.1109 2.1147
C4 3.5551 2.5112 1.3348 2.0924 3.5168 4.4737 3.9601 3.2171 2.6270 1.0839 1.0822
H5 2.8437 2.2050 1.0878 2.0924 3.1949 3.8424 2.6569 2.5487 3.0841 3.0673 2.4334
H6 1.0909 2.1705 2.7718 3.5168 3.1949 1.7689 1.7636 3.0643 2.5142 3.7173 4.3285
H7 1.0911 2.1792 3.4565 4.4737 3.8424 1.7689 1.7649 2.4880 2.5170 4.6152 5.4218
H8 1.0918 2.1746 2.7569 3.9601 2.6569 1.7636 1.7649 2.5157 3.0758 4.4993 4.6716
H9 2.1537 1.0949 2.1313 3.2171 2.5487 3.0643 2.4880 2.5157 1.7583 3.5235 4.1276
H10 2.1659 1.0932 2.1295 2.6270 3.0841 2.5142 2.5170 3.0758 1.7583 2.4279 3.7066
H11 3.8533 2.7674 2.1109 1.0839 3.0673 3.7173 4.6152 4.4993 3.5235 2.4279 1.8475
H12 4.4345 3.4977 2.1147 1.0822 2.4334 4.3285 5.4218 4.6716 4.1276 3.7066 1.8475
Maximum atom distance is 5.4218Å between atoms H7 and H12.
picture of 1-Butene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 111.548 C2 C3 C4 124.762
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.028 C1 C2 H10 110.085
C2 C1 H6 110.578 C2 C1 H7 111.266
C2 C1 H8 110.856 C2 C3 H5 116.106
C3 C2 H9 109.583 C3 C2 H10 109.538
C3 C4 H11 121.210 C3 C4 H12 121.724
C4 C3 H5 119.118 H6 C1 H7 108.319
H6 C1 H8 107.798 H7 C1 H8 107.898
H9 C2 H10 106.946 H11 C4 H12 117.066

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