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Geometry for C5H8 (1,3-Pentadiene, (Z)-) 1A' CS

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4- INChIKey=PMJHHCWVYXUKFD-PLNGDYQASA-N

B97D3/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.1740 -0.6036 -0.0908   -2.1760 -0.5972 0.0865
C2 1.4605 0.5188 0.0823   -1.4588 0.5225 -0.0892
C3 0.0120 0.6578 -0.0676   -0.0104 0.6581 0.0648
C4 -0.8980 -0.3068 0.1422   0.8976 -0.3099 -0.1380
C5 -2.3734 -0.1483 -0.0432   2.3728 -0.1547 0.0514
H6 1.7089 -1.5348 -0.4045   -1.7145 -1.5284 0.4056
H7 3.2481 -0.6172 0.0658   -3.2496 -0.6084 -0.0736
H8 1.9957 1.4334 0.3400   -1.9906 1.4375 -0.3524
H9 -0.3452 1.6496 -0.3499   0.3487 1.6501 0.3440
H10 -0.5547 -1.2831 0.4862   0.5527 -1.2867 -0.4789
H11 -2.6332 0.8641 -0.3671   2.6344 0.8584 0.3718
H12 -2.7533 -0.8545 -0.7939   2.7484 -0.8587 0.8063
H13 -2.9169 -0.3641 0.8861   2.9187 -0.3760 -0.8752
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3412 2.5032 3.0951 4.5704 1.0871 1.0855 2.0897 3.3898 2.8707 5.0339 4.9835 5.1894
C2 1.3412 1.4629 2.4996 3.8936 2.1251 2.1180 1.0906 2.1740 2.7334 4.1328 4.5177 4.5374
C3 2.5032 1.4629 1.3426 2.5180 2.7930 3.4808 2.1686 1.0913 2.0964 2.6701 3.2344 3.2454
C4 3.0951 2.4996 1.3426 1.4954 2.9331 4.1584 3.3825 2.0918 1.0906 2.1544 2.1490 2.1524
C5 4.5704 3.8936 2.5180 1.4954 4.3264 5.6421 4.6624 2.7277 2.2081 1.0943 1.0984 1.0980
H6 1.0871 2.1251 2.7930 2.9331 4.3264 1.8527 3.0736 3.7898 2.4455 4.9609 4.5305 4.9431
H7 1.0855 2.1180 3.4808 4.1584 5.6421 1.8527 2.4184 4.2688 3.8835 6.0804 6.0673 6.2245
H8 2.0897 1.0906 2.1686 3.3825 4.6624 3.0736 2.4184 2.4500 3.7290 4.7171 5.3919 5.2596
H9 3.3898 2.1740 1.0913 2.0918 2.7277 3.7898 4.2688 2.4500 3.0568 2.4191 3.5024 3.4924
H10 2.8707 2.7334 2.0964 1.0906 2.2081 2.4455 3.8835 3.7290 3.0568 3.1079 2.5799 2.5660
H11 5.0339 4.1328 2.6701 2.1544 1.0943 4.9609 6.0804 4.7171 2.4191 3.1079 1.7749 1.7775
H12 4.9835 4.5177 3.2344 2.1490 1.0984 4.5305 6.0673 5.3919 3.5024 2.5799 1.7749 1.7577
H13 5.1894 4.5374 3.2454 2.1524 1.0980 4.9431 6.2245 5.2596 3.4924 2.5660 1.7775 1.7577
Maximum atom distance is 6.2245Å between atoms H7 and H13.
picture of 1,3-Pentadiene, (Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 126.374 C2 C3 C4 125.933
C3 C4 C5 124.972
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.120 C2 C1 H6 121.768
C2 C1 H7 121.210 C2 C3 H9 115.909
C3 C2 H8 115.493 C3 C4 H10 118.628
C4 C3 H9 118.135 C4 C5 H11 111.654
C4 C5 H12 110.967 C4 C5 H13 111.264
C5 C4 H10 116.395 H6 C1 H7 117.018
H11 C5 H12 108.084 H11 C5 H13 108.349
H12 C5 H13 106.310

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