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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

BLYP/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6885 1.8504 0.0000   1.6281 -1.1168 0.0000
C2 0.0000 0.7221 0.0000   0.7006 -0.1752 0.0000
C3 0.6833 -0.4087 0.0000   -0.2307 0.7620 0.0000
C4 0.0740 -1.8023 0.0000   -1.7305 0.5090 0.0000
H5 -0.9872 2.3430 0.9362   2.0336 -1.5260 0.9362
H6 -0.9872 2.3430 -0.9362   2.0336 -1.5260 -0.9362
H7 1.7844 -0.3522 0.0000   0.0911 1.8165 0.0000
H8 -1.0286 -1.7576 0.0000   -1.9546 -0.5716 0.0000
H9 0.4028 -2.3725 -0.8910   -2.2040 0.9662 -0.8910
H10 0.4028 -2.3725 0.8910   -2.2040 0.9662 0.8910
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.3217 2.6430 3.7314 1.0993 1.0993 3.3116 3.6239 4.4517 4.4517
C2 1.3217 1.3212 2.5255 2.1162 2.1162 2.0828 2.6846 3.2454 3.2454
C3 2.6430 1.3212 1.5210 3.3524 3.3524 1.1025 2.1795 2.1747 2.1747
C4 3.7314 2.5255 1.5210 4.3802 4.3802 2.2423 1.1035 1.1078 1.1078
H5 1.0993 2.1162 3.3524 4.3802 1.8725 3.9777 4.2063 5.2447 4.9163
H6 1.0993 2.1162 3.3524 4.3802 1.8725 3.9777 4.2063 4.9163 5.2447
H7 3.3116 2.0828 1.1025 2.2423 3.9777 3.9777 3.1445 2.6047 2.6047
H8 3.6239 2.6846 2.1795 1.1035 4.2063 4.2063 3.1445 1.7947 1.7947
H9 4.4517 3.2454 2.1747 1.1078 5.2447 4.9163 2.6047 1.7947 1.7821
H10 4.4517 3.2454 2.1747 1.1078 4.9163 5.2447 2.6047 1.7947 1.7821
Maximum atom distance is 5.2447Å 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 179.750 C2 C3 C4 125.243
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 121.606 C2 C1 H6 121.606
C2 C3 H7 118.208 C3 C4 H8 111.291
C3 C4 H9 110.655 C3 C4 H10 110.655
C4 C3 H7 116.549 H5 C1 H6 116.788
H8 C4 H9 108.506 H8 C4 H10 108.506
H9 C4 H10 107.096

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