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 CH2CCHCH3 (1,2-Butadiene) 1A' CS

1910171554
InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3 INChIKey=QNRMTGGDHLBXQZ-UHFFFAOYSA-N

QCISD/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6936 1.8250 0.0000   1.5991 -1.1200 0.0000
C2 0.0000 0.7132 0.0000   0.6914 -0.1749 0.0000
C3 0.6868 -0.4015 0.0000   -0.2208 0.7643 0.0000
C4 0.0777 -1.7802 0.0000   -1.7067 0.5119 0.0000
H5 -0.9902 2.3017 0.9261   1.9886 -1.5244 0.9261
H6 -0.9902 2.3017 -0.9261   1.9886 -1.5244 -0.9261
H7 1.7705 -0.3363 0.0000   0.1082 1.7989 0.0000
H8 -1.0101 -1.7254 0.0000   -1.9205 -0.5561 0.0000
H9 0.3975 -2.3405 -0.8809   -2.1715 0.9594 -0.8809
H10 0.3975 -2.3405 0.8809   -2.1715 0.9594 0.8809
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3104 2.6196 3.6867 1.0830 1.0830 3.2776 3.5645 4.3952 4.3952
C2 1.3104 1.3093 2.4946 2.0884 2.0884 2.0582 2.6395 3.2030 3.2030
C3 2.6196 1.3093 1.5073 3.3131 3.3131 1.0857 2.1523 2.1493 2.1493
C4 3.6867 2.4946 1.5073 4.3196 4.3196 2.2249 1.0891 1.0919 1.0919
H5 1.0830 2.0884 3.3131 4.3196 1.8521 3.9291 4.1323 5.1711 4.8454
H6 1.0830 2.0884 3.3131 4.3196 1.8521 3.9291 4.1323 4.8454 5.1711
H7 3.2776 2.0582 1.0857 2.2249 3.9291 3.9291 3.1083 2.5841 2.5841
H8 3.5645 2.6395 2.1523 1.0891 4.1323 4.1323 3.1083 1.7707 1.7707
H9 4.3952 3.2030 2.1493 1.0919 5.1711 4.8454 2.5841 1.7707 1.7618
H10 4.3952 3.2030 2.1493 1.0919 4.8454 5.1711 2.5841 1.7707 1.7618
Maximum atom distance is 5.1711Å between atoms H5 and H9.
picture of 1,2-Butadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 179.680 C2 C3 C4 124.525
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.227 C2 C1 H6 121.227
C2 C3 H7 118.198 C3 C4 H8 110.956
C3 C4 H9 110.551 C3 C4 H10 110.551
C4 C3 H7 117.277 H5 C1 H6 117.546
H8 C4 H9 108.562 H8 C4 H10 108.562
H9 C4 H10 107.559

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