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Geometry for C5H8 (1,3-Butadiene, 2-methyl-) 1A' CS

1910171554
InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 INChIKey=RRHGJUQNOFWUDK-UHFFFAOYSA-N

B97D3/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5680 1.7538 0.0000   1.8290 -0.2310 0.0000
C2 0.0000 0.5277 0.0000   0.5184 0.0984 0.0000
C3 -0.8427 -0.6791 0.0000   -0.5100 -0.9546 0.0000
C4 -0.3887 -1.9472 0.0000   -1.8405 -0.7451 0.0000
C5 1.5100 0.3507 0.0000   0.0629 1.5489 0.0000
H6 -1.6518 1.8765 0.0000   2.1517 -1.2728 0.0000
H7 0.0326 2.6628 0.0000   2.6100 0.5287 0.0000
H8 -1.9208 -0.4978 0.0000   -0.1308 -1.9799 0.0000
H9 0.6751 -2.1818 0.0000   -2.2694 0.2563 0.0000
H10 -1.0744 -2.7937 0.0000   -2.5443 -1.5766 0.0000
H11 2.0150 1.3255 0.0000   0.9264 2.2269 0.0000
H12 1.8305 -0.2133 0.8903   -0.5510 1.7586 0.8903
H13 1.8305 -0.2133 -0.8903   -0.5510 1.7586 -0.8903
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3513 2.4484 3.7054 2.5074 1.0907 1.0896 2.6268 4.1273 4.5756 2.6184 3.2273 3.2273
C2 1.3513 1.4720 2.5053 1.5204 2.1326 2.1354 2.1774 2.7923 3.4908 2.1672 2.1662 2.1662
C3 2.4484 1.4720 1.3469 2.5683 2.6806 3.4547 1.0932 2.1358 2.1272 3.4908 2.8559 2.8559
C4 3.7054 2.5053 1.3469 2.9809 4.0269 4.6293 2.1090 1.0893 1.0893 4.0606 2.9536 2.9536
C5 2.5074 1.5204 2.5683 2.9809 3.5108 2.7439 3.5342 2.6666 4.0701 1.0979 1.1016 1.1016
H6 1.0907 2.1326 2.6806 4.0269 3.5108 1.8590 2.3895 4.6781 4.7058 3.7080 4.1577 4.1577
H7 1.0896 2.1354 3.4547 4.6293 2.7439 1.8590 3.7156 4.8871 5.5677 2.3913 3.5068 3.5068
H8 2.6268 2.1774 1.0932 2.1090 3.5342 2.3895 3.7156 3.0942 2.4469 4.3377 3.8660 3.8660
H9 4.1273 2.7923 2.1358 1.0893 2.6666 4.6781 4.8871 3.0942 1.8534 3.7546 2.4500 2.4500
H10 4.5756 3.4908 2.1272 1.0893 4.0701 4.7058 5.5677 2.4469 1.8534 5.1490 3.9861 3.9861
H11 2.6184 2.1672 3.4908 4.0606 1.0979 3.7080 2.3913 4.3377 3.7546 5.1490 1.7874 1.7874
H12 3.2273 2.1662 2.8559 2.9536 1.1016 4.1577 3.5068 3.8660 2.4500 3.9861 1.7874 1.7807
H13 3.2273 2.1662 2.8559 2.9536 1.1016 4.1577 3.5068 3.8660 2.4500 3.9861 1.7874 1.7807
Maximum atom distance is 5.5677Å between atoms H7 and H10.
picture of 1,3-Butadiene, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.288 C1 C2 C5 122.003
C2 C3 C4 125.464 C3 C2 C5 117.709
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 121.588 C2 C1 H7 121.916
C2 C3 H8 114.976 C2 C5 H11 110.783
C2 C5 H12 110.508 C2 C5 H13 110.508
C3 C4 H9 122.409 C3 C4 H10 121.370
C4 C3 H8 119.560 H6 C1 H7 116.496
H9 C4 H10 116.221 H11 C5 H12 108.629
H11 C5 H13 108.629 H12 C5 H13 107.697

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