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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

PBEPBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6805 1.8468 0.0000   1.6272 -1.1072 0.0000
C2 0.0000 0.7184 0.0000   0.6971 -0.1739 0.0000
C3 0.6798 -0.4116 0.0000   -0.2348 0.7592 0.0000
C4 0.0699 -1.7945 0.0000   -1.7242 0.5021 0.0000
H5 -0.9761 2.3378 0.9345   2.0320 -1.5129 0.9345
H6 -0.9761 2.3378 -0.9345   2.0320 -1.5129 -0.9345
H7 1.7778 -0.3516 0.0000   0.0891 1.8100 0.0000
H8 -1.0295 -1.7478 0.0000   -1.9450 -0.5759 0.0000
H9 0.3945 -2.3656 -0.8879   -2.1998 0.9553 -0.8879
H10 0.3945 -2.3656 0.8879   -2.1998 0.9553 0.8879
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3177 2.6364 3.7178 1.0963 1.0963 3.2979 3.6115 4.4372 4.4372
C2 1.3177 1.3187 2.5139 2.1091 2.1091 2.0749 2.6725 3.2335 3.2335
C3 2.6364 1.3187 1.5114 3.3428 3.3428 1.0996 2.1696 2.1652 2.1652
C4 3.7178 2.5139 1.5114 4.3638 4.3638 2.2358 1.1004 1.1046 1.1046
H5 1.0963 2.1091 3.3428 4.3638 1.8691 3.9611 4.1914 5.2271 4.8993
H6 1.0963 2.1091 3.3428 4.3638 1.8691 3.9611 4.1914 4.8993 5.2271
H7 3.2979 2.0749 1.0996 2.2358 3.9611 3.9611 3.1353 2.5997 2.5997
H8 3.6115 2.6725 2.1696 1.1004 4.1914 4.1914 3.1353 1.7883 1.7883
H9 4.4372 3.2335 2.1652 1.1046 5.2271 4.8993 2.5997 1.7883 1.7759
H10 4.4372 3.2335 2.1652 1.1046 4.8993 5.2271 2.5997 1.7883 1.7759
Maximum atom distance is 5.2271Å 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 179.937 C2 C3 C4 125.169
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.518 C2 C1 H6 121.518
C2 C3 H7 117.904 C3 C4 H8 111.366
C3 C4 H9 110.763 C3 C4 H10 110.763
C4 C3 H7 116.927 H5 C1 H6 116.964
H8 C4 H9 108.398 H8 C4 H10 108.398
H9 C4 H10 107.005

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