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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

HSEh1PBE/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7154 -0.2432 -0.2921   1.7159 -0.3131 -0.2109
C2 0.5360 0.5173 0.3061   0.5360 0.5789 0.1620
C3 -0.7151 -0.2966 0.3339   -0.7170 -0.1978 0.3970
C4 -1.8487 0.0191 -0.2752   -1.8476 -0.0517 -0.2783
H5 -0.6623 -1.2270 0.8967   -0.6683 -0.9482 1.1842
H6 1.5163 -0.5175 -1.3295   1.5202 -0.8496 -1.1409
H7 2.6252 0.3591 -0.2685   2.6270 0.2732 -0.3422
H8 1.9116 -1.1640 0.2618   1.9080 -1.0568 0.5658
H9 0.7907 0.8169 1.3292   0.7874 1.1359 1.0718
H10 0.3583 1.4388 -0.2545   0.3625 1.3213 -0.6213
H11 -1.9451 0.9343 -0.8502   -1.9398 0.6809 -1.0735
H12 -2.7209 -0.6205 -0.2215   -2.7214 -0.6538 -0.0625
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5254 2.5104 3.5738 2.8345 1.0914 1.0914 1.0924 2.1464 2.1615 3.8854 4.4529
C2 1.5254 1.4928 2.5046 2.1971 2.1695 2.1726 2.1728 1.0960 1.0932 2.7689 3.4901
C3 2.5104 1.4928 1.3250 1.0887 2.7919 3.4569 2.7671 2.1207 2.1236 2.1047 2.1064
C4 3.5738 2.5046 1.3250 2.0817 3.5669 4.4868 3.9784 3.1901 2.6243 1.0851 1.0829
H5 2.8345 2.1971 1.0887 2.0817 3.1946 3.8316 2.6518 2.5447 3.0779 3.0607 2.4200
H6 1.0914 2.1695 2.7919 3.5669 3.1946 1.7674 1.7625 3.0619 2.5146 3.7839 4.3809
H7 1.0914 2.1726 3.4569 4.4868 3.8316 1.7674 1.7636 2.4754 2.5109 4.6429 5.4354
H8 1.0924 2.1728 2.7671 3.9784 2.6518 1.7625 1.7636 2.5139 3.0747 4.5291 4.6893
H9 2.1464 1.0960 2.1207 3.1901 2.5447 3.0619 2.4754 2.5139 1.7554 3.4996 4.0990
H10 2.1615 1.0932 2.1236 2.6243 3.0779 2.5146 2.5109 3.0747 1.7554 2.4321 3.7045
H11 3.8854 2.7689 2.1047 1.0851 3.0607 3.7839 4.6429 4.5291 3.4996 2.4321 1.8478
H12 4.4529 3.4901 2.1064 1.0829 2.4200 4.3809 5.4354 4.6893 4.0990 3.7045 1.8478
Maximum atom distance is 5.4354Å 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 112.549 C2 C3 C4 125.352
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.825 C1 C2 H10 110.170
C2 C1 H6 110.917 C2 C1 H7 111.161
C2 C1 H8 111.118 C2 C3 H5 115.781
C3 C2 H9 109.047 C3 C2 H10 109.444
C3 C4 H11 121.363 C3 C4 H12 121.709
C4 C3 H5 118.861 H6 C1 H7 108.139
H6 C1 H8 107.626 H7 C1 H8 107.729
H9 C2 H10 106.622 H11 C4 H12 116.927

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