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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

M06-2X/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7166 -0.2508 -0.2934   -1.7184 -0.1581 0.3432
C2 0.5399 0.5283 0.3039   -0.5371 0.4274 -0.4380
C3 -0.7159 -0.2945 0.3438   0.7161 -0.3783 -0.2481
C4 -1.8522 0.0157 -0.2785   1.8513 0.0865 0.2716
H5 -0.6620 -1.2203 0.9191   0.6612 -1.4252 -0.5511
H6 1.5012 -0.5439 -1.3249   -1.5075 -0.1610 1.4164
H7 2.6304 0.3497 -0.2901   -2.6302 0.4211 0.1733
H8 1.9113 -1.1629 0.2798   -1.9142 -1.1910 0.0379
H9 0.7987 0.8425 1.3232   -0.7914 0.4540 -1.5054
H10 0.3587 1.4409 -0.2748   -0.3549 1.4623 -0.1276
H11 -1.9428 0.9275 -0.8643   1.9428 1.1228 0.5887
H12 -2.7261 -0.6254 -0.2229   2.7233 -0.5476 0.3956
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5325 2.5150 3.5788 2.8404 1.0937 1.0935 1.0947 2.1567 2.1694 3.8866 4.4591
C2 1.5325 1.5019 2.5148 2.2092 2.1741 2.1806 2.1776 1.0976 1.0957 2.7727 3.5036
C3 2.5150 1.5019 1.3322 1.0913 2.7861 3.4662 2.7678 2.1321 2.1329 2.1115 2.1147
C4 3.5788 2.5148 1.3322 2.0925 3.5572 4.4950 3.9831 3.2057 2.6305 1.0876 1.0852
H5 2.8404 2.2092 1.0913 2.0925 3.1894 3.8428 2.6522 2.5597 3.0902 3.0715 2.4328
H6 1.0937 2.1741 2.7861 3.5572 3.1894 1.7732 1.7681 3.0705 2.5194 3.7733 4.3694
H7 1.0935 2.1806 3.4662 4.4950 3.8428 1.7732 1.7692 2.4901 2.5202 4.6451 5.4449
H8 1.0947 2.1776 2.7678 3.9831 2.6522 1.7681 1.7692 2.5196 3.0819 4.5313 4.6955
H9 2.1567 1.0976 2.1321 3.2057 2.5597 3.0705 2.4901 2.5196 1.7622 3.5083 4.1194
H10 2.1694 1.0957 2.1329 2.6305 3.0902 2.5194 2.5202 3.0819 1.7622 2.4306 3.7132
H11 3.8866 2.7727 2.1115 1.0876 3.0715 3.7733 4.6451 4.5313 3.5083 2.4306 1.8537
H12 4.4591 3.5036 2.1147 1.0852 2.4328 4.3694 5.4449 4.6955 4.1194 3.7132 1.8537
Maximum atom distance is 5.4449Å 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 111.951 C2 C3 C4 124.973
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.051 C1 C2 H10 110.155
C2 C1 H6 110.645 C2 C1 H7 111.175
C2 C1 H8 110.861 C2 C3 H5 115.948
C3 C2 H9 109.228 C3 C2 H10 109.397
C3 C4 H11 121.190 C3 C4 H12 121.697
C4 C3 H5 119.070 H6 C1 H7 108.339
H6 C1 H8 107.793 H7 C1 H8 107.902
H9 C2 H10 106.924 H11 C4 H12 117.113

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