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

BLYP/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7313 -0.2809 -0.2938   1.7322 -0.3627 -0.1748
C2 0.5465 0.5576 0.2888   0.5460 0.6221 0.0883
C3 -0.7314 -0.2647 0.3810   -0.7335 -0.1222 0.4441
C4 -1.8619 -0.0069 -0.2950   -1.8605 -0.1054 -0.2845
H5 -0.6808 -1.1384 1.0433   -0.6872 -0.7241 1.3607
H6 1.4932 -0.6157 -1.3162   1.4982 -1.0201 -1.0275
H7 2.6555 0.3202 -0.3231   2.6574 0.1941 -0.3991
H8 1.9167 -1.1730 0.3284   1.9136 -0.9954 0.7108
H9 0.8283 0.9170 1.2970   0.8238 1.2980 0.9196
H10 0.3716 1.4443 -0.3449   0.3752 1.2459 -0.8062
H11 -1.9433 0.8540 -0.9655   -1.9377 0.4817 -1.2046
H12 -2.7484 -0.6392 -0.2048   -2.7483 -0.6713 0.0079
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5641 2.5536 3.6036 2.8882 1.1018 1.1028 1.1033 2.1866 2.1972 3.9041 4.4949
C2 1.5641 1.5224 2.5416 2.2253 2.2019 2.2088 2.2077 1.1069 1.1038 2.8036 3.5401
C3 2.5536 1.5224 1.3421 1.0975 2.8200 3.5084 2.8001 2.1606 2.1596 2.1291 2.1334
C4 3.6036 2.5416 1.3421 2.1133 3.5595 4.5293 4.0033 3.2596 2.6640 1.0942 1.0927
H5 2.8882 2.2253 1.0975 2.1133 3.2506 3.8892 2.6944 2.5625 3.1152 3.0981 2.4660
H6 1.1018 2.2019 2.8200 3.5595 3.2506 1.7925 1.7874 3.1016 2.5387 3.7539 4.3848
H7 1.1028 2.2088 3.5084 4.5293 3.8892 1.7925 1.7888 2.5139 2.5456 4.6740 5.4897
H8 1.1033 2.2077 2.8001 4.0033 2.6944 1.7874 1.7888 2.5477 3.1130 4.5478 4.7257
H9 2.1866 1.1069 2.1606 3.2596 2.5625 3.1016 2.5139 2.5477 1.7839 3.5783 4.1797
H10 2.1972 1.1038 2.1596 2.6640 3.1152 2.5387 2.5456 3.1130 1.7839 2.4682 3.7543
H11 3.9041 2.8036 2.1291 1.0942 3.0981 3.7539 4.6740 4.5478 3.5783 2.4682 1.8592
H12 4.4949 3.5401 2.1334 1.0927 2.4660 4.3848 5.4897 4.7257 4.1797 3.7543 1.8592
Maximum atom distance is 5.4897Å 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 111.648 C2 C3 C4 124.944
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.692 C1 C2 H10 109.689
C2 C1 H6 110.165 C2 C1 H7 110.640
C2 C1 H8 110.531 C2 C3 H5 115.328
C3 C2 H9 109.506 C3 C2 H10 109.611
C3 C4 H11 121.495 C3 C4 H12 122.044
C4 C3 H5 119.715 H6 C1 H7 108.785
H6 C1 H8 108.297 H7 C1 H8 108.356
H9 C2 H10 107.603 H11 C4 H12 116.461

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