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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

PBEPBE/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7165 -0.2803 -0.2953   1.7175 -0.3625 -0.1765
C2 0.5458 0.5571 0.2892   0.5453 0.6218 0.0893
C3 -0.7226 -0.2644 0.3825   -0.7247 -0.1217 0.4453
C4 -1.8521 -0.0060 -0.2938   -1.8507 -0.1040 -0.2839
H5 -0.6687 -1.1437 1.0403   -0.6752 -0.7309 1.3592
H6 1.4694 -0.6148 -1.3174   1.4746 -1.0191 -1.0294
H7 2.6461 0.3145 -0.3307   2.6481 0.1865 -0.4039
H8 1.8997 -1.1752 0.3263   1.8964 -0.9986 0.7091
H9 0.8302 0.9171 1.2986   0.8256 1.2981 0.9220
H10 0.3656 1.4452 -0.3444   0.3693 1.2474 -0.8053
H11 -1.9299 0.8602 -0.9607   -1.9242 0.4898 -1.2021
H12 -2.7383 -0.6419 -0.2076   -2.7383 -0.6748 0.0053
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5536 2.5316 3.5791 2.8669 1.1034 1.1042 1.1049 2.1817 2.1920 3.8781 4.4703
C2 1.5536 1.5141 2.5311 2.2208 2.1926 2.2033 2.1989 1.1087 1.1057 2.7898 3.5312
C3 2.5316 1.5141 1.3416 1.0994 2.7959 3.4917 2.7765 2.1555 2.1530 2.1275 2.1340
C4 3.5791 2.5311 1.3416 2.1153 3.5285 4.5097 3.9783 3.2530 2.6508 1.0959 1.0942
H5 2.8669 2.2208 1.0994 2.1153 3.2265 3.8722 2.6660 2.5613 3.1128 3.1000 2.4682
H6 1.1034 2.1926 2.7959 3.5285 3.2265 1.7949 1.7891 3.0981 2.5316 3.7227 4.3517
H7 1.1042 2.2033 3.4917 4.5097 3.8722 1.7949 1.7911 2.5130 2.5455 4.6513 5.4701
H8 1.1049 2.1989 2.7765 3.9783 2.6660 1.7891 1.7911 2.5430 3.1096 4.5238 4.6990
H9 2.1817 1.1087 2.1555 3.2530 2.5613 3.0981 2.5130 2.5430 1.7872 3.5673 4.1753
H10 2.1920 1.1057 2.1530 2.6508 3.1128 2.5316 2.5455 3.1096 1.7872 2.4478 3.7428
H11 3.8781 2.7898 2.1275 1.0959 3.1000 3.7227 4.6513 4.5238 3.5673 2.4478 1.8646
H12 4.4703 3.5312 2.1340 1.0942 2.4682 4.3517 5.4701 4.6990 4.1753 3.7428 1.8646
Maximum atom distance is 5.4701Å 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 111.223 C2 C3 C4 124.730
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.918 C1 C2 H10 109.885
C2 C1 H6 110.069 C2 C1 H7 110.863
C2 C1 H8 110.476 C2 C3 H5 115.452
C3 C2 H9 109.572 C3 C2 H10 109.548
C3 C4 H11 121.251 C3 C4 H12 122.024
C4 C3 H5 119.796 H6 C1 H7 108.795
H6 C1 H8 108.222 H7 C1 H8 108.345
H9 C2 H10 107.621 H11 C4 H12 116.724

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