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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/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7317 -0.2409 -0.2960   1.7322 -0.3129 -0.2141
C2 0.5406 0.5154 0.3125   0.5405 0.5794 0.1662
C3 -0.7225 -0.3015 0.3326   -0.7243 -0.2013 0.3979
C4 -1.8662 0.0225 -0.2772   -1.8651 -0.0501 -0.2809
H5 -0.6702 -1.2447 0.8939   -0.6762 -0.9611 1.1902
H6 1.5364 -0.5071 -1.3477   1.5402 -0.8492 -1.1578
H7 2.6488 0.3692 -0.2622   2.6505 0.2832 -0.3401
H8 1.9327 -1.1770 0.2523   1.9292 -1.0695 0.5645
H9 0.7975 0.8057 1.3491   0.7943 1.1348 1.0892
H10 0.3651 1.4537 -0.2415   0.3691 1.3366 -0.6182
H11 -1.9649 0.9504 -0.8504   -1.9597 0.6920 -1.0808
H12 -2.7467 -0.6232 -0.2249   -2.7472 -0.6576 -0.0622
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5366 2.5341 3.6076 2.8623 1.1023 1.1020 1.1033 2.1620 2.1777 3.9232 4.4952
C2 1.5366 1.5043 2.5265 2.2141 2.1894 2.1900 2.1922 1.1067 1.1036 2.7962 3.5201
C3 2.5341 1.5043 1.3361 1.0988 2.8228 3.4884 2.7969 2.1376 2.1431 2.1238 2.1241
C4 3.6076 2.5265 1.3361 2.0994 3.6061 4.5283 4.0188 3.2178 2.6511 1.0952 1.0931
H5 2.8623 2.2141 1.0988 2.0994 3.2308 3.8674 2.6817 2.5623 3.1051 3.0882 2.4392
H6 1.1023 2.1894 2.8228 3.6061 3.2308 1.7843 1.7793 3.0890 2.5377 3.8249 4.4293
H7 1.1020 2.1900 3.4884 4.5283 3.8674 1.7843 1.7800 2.4928 2.5282 4.6872 5.4861
H8 1.1033 2.1922 2.7969 4.0188 2.6817 1.7793 1.7800 2.5343 3.1019 4.5752 4.7361
H9 2.1620 1.1067 2.1376 3.2178 2.5623 3.0890 2.4928 2.5343 1.7711 3.5340 4.1329
H10 2.1777 1.1036 2.1431 2.6511 3.1051 2.5377 2.5282 3.1019 1.7711 2.4602 3.7412
H11 3.9232 2.7962 2.1238 1.0952 3.0882 3.8249 4.6872 4.5752 3.5340 2.4602 1.8652
H12 4.4952 3.5201 2.1241 1.0931 2.4392 4.4293 5.4861 4.7361 4.1329 3.7412 1.8652
Maximum atom distance is 5.4861Å 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 112.881 C2 C3 C4 125.518
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.665 C1 C2 H10 110.058
C2 C1 H6 111.058 C2 C1 H7 111.125
C2 C1 H8 111.225 C2 C3 H5 115.664
C3 C2 H9 108.954 C3 C2 H10 109.566
C3 C4 H11 121.429 C3 C4 H12 121.631
C4 C3 H5 118.815 H6 C1 H7 108.085
H6 C1 H8 107.555 H7 C1 H8 107.629
H9 C2 H10 106.506 H11 C4 H12 116.939

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