return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH2CHCH2CH3 (1-Butene) 1A C1

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

PBE1PBE/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7021 -0.2821 -0.2913   1.7030 -0.3625 -0.1732
C2 0.5427 0.5577 0.2834   0.5422 0.6201 0.0854
C3 -0.7178 -0.2594 0.3827   -0.7199 -0.1181 0.4435
C4 -1.8367 -0.0086 -0.2923   -1.8353 -0.1052 -0.2819
H5 -0.6662 -1.1244 1.0450   -0.6726 -0.7150 1.3552
H6 1.4518 -0.6273 -1.3003   1.4568 -1.0223 -1.0122
H7 2.6255 0.3062 -0.3391   2.6275 0.1770 -0.4087
H8 1.8866 -1.1625 0.3362   1.8834 -0.9853 0.7113
H9 0.8250 0.9232 1.2814   0.8204 1.2956 0.9074
H10 0.3651 1.4337 -0.3531   0.3688 1.2360 -0.8062
H11 -1.9139 0.8445 -0.9626   -1.9082 0.4779 -1.1971
H12 -2.7161 -0.6391 -0.2019   -2.7161 -0.6703 0.0080
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5427 2.5121 3.5493 2.8467 1.0953 1.0960 1.0967 2.1670 2.1762 3.8465 4.4335
C2 1.5427 1.5054 2.5126 2.2070 2.1768 2.1884 2.1835 1.0997 1.0973 2.7694 3.5053
C3 2.5121 1.5054 1.3305 1.0907 2.7703 3.4668 2.7569 2.1416 2.1402 2.1116 2.1164
C4 3.5493 2.5126 1.3305 2.0985 3.4946 4.4735 3.9483 3.2295 2.6328 1.0876 1.0859
H5 2.8467 2.2070 1.0907 2.0985 3.1989 3.8468 2.6496 2.5441 3.0922 3.0763 2.4480
H6 1.0953 2.1768 2.7703 3.4946 3.1989 1.7813 1.7758 3.0760 2.5151 3.6889 4.3102
H7 1.0960 2.1884 3.4668 4.4735 3.8468 1.7813 1.7774 2.4998 2.5261 4.6135 5.4264
H8 1.0967 2.1835 2.7569 3.9483 2.6496 1.7758 1.7774 2.5240 3.0871 4.4898 4.6635
H9 2.1670 1.0997 2.1416 3.2295 2.5441 3.0760 2.4998 2.5240 1.7730 3.5416 4.1449
H10 2.1762 1.0973 2.1402 2.6328 3.0922 2.5151 2.5261 3.0871 1.7730 2.4315 3.7166
H11 3.8465 2.7694 2.1116 1.0876 3.0763 3.6889 4.6135 4.4898 3.5416 2.4315 1.8502
H12 4.4335 3.5053 2.1164 1.0859 2.4480 4.3102 5.4264 4.6635 4.1449 3.7166 1.8502
Maximum atom distance is 5.4264Å 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 111.002 C2 C3 C4 124.635
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.033 C1 C2 H10 109.886
C2 C1 H6 110.056 C2 C1 H7 110.930
C2 C1 H8 110.502 C2 C3 H5 115.521
C3 C2 H9 109.606 C3 C2 H10 109.635
C3 C4 H11 121.342 C3 C4 H12 121.960
C4 C3 H5 119.826 H6 C1 H7 108.757
H6 C1 H8 108.214 H7 C1 H8 108.310
H9 C2 H10 107.611 H11 C4 H12 116.698

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