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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

MP2/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5845 1.7368 0.0000   1.8135 -0.2635 0.0000
C2 0.0000 0.5238 0.0000   0.5153 0.0939 0.0000
C3 -0.8309 -0.6833 0.0000   -0.5232 -0.9400 0.0000
C4 -0.3669 -1.9441 0.0000   -1.8468 -0.7096 0.0000
C5 1.4954 0.3691 0.0000   0.0950 1.5373 0.0000
H6 -1.6614 1.8413 0.0000   2.1094 -1.3042 0.0000
H7 -0.0013 2.6473 0.0000   2.6046 0.4735 0.0000
H8 -1.9044 -0.5214 0.0000   -0.1714 -1.9671 0.0000
H9 0.6904 -2.1677 0.0000   -2.2563 0.2905 0.0000
H10 -1.0438 -2.7861 0.0000   -2.5538 -1.5266 0.0000
H11 1.9845 1.3410 0.0000   0.9634 2.1929 0.0000
H12 1.8290 -0.1840 0.8788   -0.5090 1.7664 0.8788
H13 1.8290 -0.1840 -0.8788   -0.5090 1.7664 -0.8788
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3465 2.4326 3.6873 2.4892 1.0820 1.0813 2.6157 4.1073 4.5462 2.5993 3.2073 3.2073
C2 1.3465 1.4654 2.4950 1.5033 2.1204 2.1236 2.1724 2.7786 3.4706 2.1462 2.1491 2.1491
C3 2.4326 1.4654 1.3435 2.5533 2.6577 3.4324 1.0856 2.1255 2.1136 3.4677 2.8455 2.8455
C4 3.6873 2.4950 1.3435 2.9697 4.0006 4.6060 2.0948 1.0807 1.0804 4.0400 2.9483 2.9483
C5 2.4892 1.5033 2.5533 2.9697 3.4832 2.7258 3.5145 2.6615 4.0501 1.0881 1.0907 1.0907
H6 1.0820 2.1204 2.6577 4.0006 3.4832 1.8454 2.3752 4.6479 4.6684 3.6801 4.1300 4.1300
H7 1.0813 2.1236 3.4324 4.6060 2.7258 1.8454 3.6963 4.8644 5.5326 2.3770 3.4841 3.4841
H8 2.6157 2.1724 1.0856 2.0948 3.5145 2.3752 3.6963 3.0730 2.4227 4.3119 3.8503 3.8503
H9 4.1073 2.7786 2.1255 1.0807 2.6615 4.6479 4.8644 3.0730 1.8412 3.7398 2.4502 2.4502
H10 4.5462 3.4706 2.1136 1.0804 4.0501 4.6684 5.5326 2.4227 1.8412 5.1190 3.9745 3.9745
H11 2.5993 2.1462 3.4677 4.0400 1.0881 3.6801 2.3770 4.3119 3.7398 5.1190 1.7670 1.7670
H12 3.2073 2.1491 2.8455 2.9483 1.0907 4.1300 3.4841 3.8503 2.4502 3.9745 1.7670 1.7575
H13 3.2073 2.1491 2.8455 2.9483 1.0907 4.1300 3.4841 3.8503 2.4502 3.9745 1.7670 1.7575
Maximum atom distance is 5.5326Å 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 119.730 C1 C2 C5 121.629
C2 C3 C4 125.252 C3 C2 C5 118.640
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H6 121.268 C2 C1 H7 121.634
C2 C3 H8 115.966 C2 C5 H11 110.814
C2 C5 H12 110.883 C2 C5 H13 110.883
C3 C4 H9 122.143 C3 C4 H10 121.000
C4 C3 H8 118.782 H6 C1 H7 117.098
H9 C4 H10 116.857 H11 C5 H12 108.391
H11 C5 H13 108.391 H12 C5 H13 107.360

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