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

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

MP2=FULL/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6850 1.8182 0.0000   1.9317 -0.2085 0.0000
C2 0.0000 0.7072 0.0000   0.6848 0.1769 0.0000
C3 0.6834 -0.4031 0.0000   -0.5612 0.5608 0.0000
C4 0.0726 -1.7697 0.0000   -1.7317 -0.3723 0.0000
H5 -0.9791 2.2926 0.9242   2.4646 -0.3746 0.9242
H6 -0.9791 2.2926 -0.9242   2.4646 -0.3746 -0.9242
H7 1.7637 -0.3394 0.0000   -0.7697 1.6228 0.0000
H8 -1.0112 -1.7065 0.0000   -1.3994 -1.4059 0.0000
H9 0.3899 -2.3275 -0.8787   -2.3511 -0.2046 -0.8787
H10 0.3899 -2.3275 0.8787   -2.3511 -0.2046 0.8787
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3052 2.6089 3.6671 1.0797 1.0797 3.2637 3.5398 4.3720 4.3720
C2 1.3052 1.3037 2.4780 2.0799 2.0799 2.0509 2.6170 3.1834 3.1834
C3 2.6089 1.3037 1.4969 3.2991 3.2991 1.0822 2.1379 2.1358 2.1358
C4 3.6671 2.4780 1.4969 4.2968 4.2968 2.2148 1.0857 1.0881 1.0881
H5 1.0797 2.0799 3.2991 4.2968 1.8484 3.9121 4.1047 5.1449 4.8189
H6 1.0797 2.0799 3.2991 4.2968 1.8484 3.9121 4.1047 4.8189 5.1449
H7 3.2637 2.0509 1.0822 2.2148 3.9121 3.9121 3.0934 2.5713 2.5713
H8 3.5398 2.6170 2.1379 1.0857 4.1047 4.1047 3.0934 1.7666 1.7666
H9 4.3720 3.1834 2.1358 1.0881 5.1449 4.8189 2.5713 1.7666 1.7574
H10 4.3720 3.1834 2.1358 1.0881 4.8189 5.1449 2.5713 1.7666 1.7574
Maximum atom distance is 5.1449Å 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 179.953 C2 C3 C4 124.310
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.129 C2 C1 H6 121.129
C2 C3 H7 118.241 C3 C4 H8 110.741
C3 C4 H9 110.428 C3 C4 H10 110.428
C4 C3 H7 117.449 H5 C1 H6 117.742
H8 C4 H9 108.721 H8 C4 H10 108.721
H9 C4 H10 107.721

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