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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

B3LYPultrafine/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7167 -0.2794 -0.2908   -1.7185 -0.1865 0.3486
C2 0.5430 0.5552 0.2857   -0.5403 0.4584 -0.4273
C3 -0.7249 -0.2633 0.3774   0.7253 -0.3572 -0.2892
C4 -1.8473 -0.0069 -0.2917   1.8463 0.0682 0.2901
H5 -0.6734 -1.1320 1.0337   0.6732 -1.3708 -0.6863
H6 1.4768 -0.6184 -1.3036   -1.4830 -0.2395 1.4164
H7 2.6354 0.3161 -0.3275   -2.6355 0.3987 0.2193
H8 1.9031 -1.1621 0.3316   -1.9057 -1.2043 -0.0126
H9 0.8211 0.9148 1.2863   -0.8140 0.5346 -1.4891
H10 0.3690 1.4348 -0.3453   -0.3656 1.4755 -0.0571
H11 -1.9299 0.8492 -0.9562   1.9294 1.0719 0.6986
H12 -2.7269 -0.6362 -0.2022   2.7242 -0.5638 0.3777
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5512 2.5314 3.5743 2.8624 1.0947 1.0955 1.0961 2.1715 2.1812 3.8747 4.4588
C2 1.5512 1.5119 2.5224 2.2103 2.1852 2.1935 2.1911 1.0991 1.0964 2.7827 3.5142
C3 2.5314 1.5119 1.3316 1.0899 2.7927 3.4820 2.7778 2.1458 2.1454 2.1138 2.1173
C4 3.5743 2.5224 1.3316 2.0977 3.5281 4.4945 3.9734 3.2342 2.6445 1.0868 1.0853
H5 2.8624 2.2103 1.0899 2.0977 3.2171 3.8598 2.6706 2.5469 3.0946 3.0762 2.4475
H6 1.0947 2.1852 2.7927 3.5281 3.2171 1.7800 1.7752 3.0803 2.5222 3.7256 4.3456
H7 1.0955 2.1935 3.4820 4.4945 3.8598 1.7800 1.7765 2.5010 2.5276 4.6391 5.4477
H8 1.0961 2.1911 2.7778 3.9734 2.6706 1.7752 1.7765 2.5290 3.0912 4.5161 4.6902
H9 2.1715 1.0991 2.1458 3.2342 2.5469 3.0803 2.5010 2.5290 1.7711 3.5498 4.1485
H10 2.1812 1.0964 2.1454 2.6445 3.0946 2.5222 2.5276 3.0912 1.7711 2.4497 3.7275
H11 3.8747 2.7827 2.1138 1.0868 3.0762 3.7256 4.6391 4.5161 3.5498 2.4497 1.8467
H12 4.4588 3.5142 2.1173 1.0853 2.4475 4.3456 5.4477 4.6902 4.1485 3.7275 1.8467
Maximum atom distance is 5.4477Å 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 111.457 C2 C3 C4 124.896
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.839 C1 C2 H10 109.744
C2 C1 H6 110.161 C2 C1 H7 110.770
C2 C1 H8 110.544 C2 C3 H5 115.364
C3 C2 H9 109.521 C3 C2 H10 109.645
C3 C4 H11 121.531 C3 C4 H12 122.008
C4 C3 H5 119.727 H6 C1 H7 108.730
H6 C1 H8 108.254 H7 C1 H8 108.311
H9 C2 H10 107.548 H11 C4 H12 116.461

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