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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

B2PLYP/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7253 -0.2446 -0.2960   1.7258 -0.3175 -0.2112
C2 0.5406 0.5198 0.3103   0.5406 0.5840 0.1597
C3 -0.7183 -0.3003 0.3392   -0.7202 -0.1962 0.4050
C4 -1.8608 0.0206 -0.2789   -1.8597 -0.0540 -0.2819
H5 -0.6687 -1.2297 0.9046   -0.6747 -0.9371 1.2018
H6 1.5187 -0.5207 -1.3324   1.5226 -0.8646 -1.1346
H7 2.6333 0.3627 -0.2788   2.6351 0.2706 -0.3557
H8 1.9261 -1.1633 0.2614   1.9226 -1.0505 0.5756
H9 0.7977 0.8191 1.3333   0.7945 1.1496 1.0641
H10 0.3621 1.4407 -0.2534   0.3661 1.3173 -0.6336
H11 -1.9554 0.9353 -0.8553   -1.9502 0.6699 -1.0854
H12 -2.7348 -0.6176 -0.2266   -2.7353 -0.6531 -0.0618
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5347 2.5254 3.5959 2.8536 1.0923 1.0925 1.0932 2.1556 2.1680 3.9054 4.4762
C2 1.5347 1.5028 2.5226 2.2083 2.1767 2.1797 2.1806 1.0964 1.0943 2.7859 3.5087
C3 2.5254 1.5028 1.3381 1.0890 2.8012 3.4720 2.7827 2.1306 2.1329 2.1175 2.1183
C4 3.5959 2.5226 1.3381 2.0941 3.5810 4.5072 4.0043 3.2101 2.6379 1.0853 1.0835
H5 2.8536 2.2083 1.0890 2.0941 3.2081 3.8522 2.6742 2.5557 3.0877 3.0725 2.4338
H6 1.0923 2.1767 2.8012 3.5810 3.2081 1.7700 1.7661 3.0694 2.5197 3.7970 4.3960
H7 1.0925 2.1797 3.4720 4.5072 3.8522 1.7700 1.7665 2.4853 2.5142 4.6601 5.4572
H8 1.0932 2.1806 2.7827 4.0043 2.6742 1.7661 1.7665 2.5203 3.0809 4.5516 4.7181
H9 2.1556 1.0964 2.1306 3.2101 2.5557 3.0694 2.4853 2.5203 1.7589 3.5190 4.1202
H10 2.1680 1.0943 2.1329 2.6379 3.0877 2.5197 2.5142 3.0809 1.7589 2.4471 3.7186
H11 3.9054 2.7859 2.1175 1.0853 3.0725 3.7970 4.6601 4.5516 3.5190 2.4471 1.8478
H12 4.4762 3.5087 2.1183 1.0835 2.4338 4.3960 5.4572 4.7181 4.1202 3.7186 1.8478
Maximum atom distance is 5.4572Å 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 112.481 C2 C3 C4 125.139
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.881 C1 C2 H10 109.972
C2 C1 H6 110.783 C2 C1 H7 111.008
C2 C1 H8 111.034 C2 C3 H5 115.951
C3 C2 H9 109.116 C3 C2 H10 109.415
C3 C4 H11 121.458 C3 C4 H12 121.683
C4 C3 H5 118.907 H6 C1 H7 108.221
H6 C1 H8 107.825 H7 C1 H8 107.838
H9 C2 H10 106.810 H11 C4 H12 116.858

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