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Geometry for C5H8 (1,4-Pentadiene) 1A C2

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 INChIKey=QYZLKGVUSQXAMU-UHFFFAOYSA-N

HF/CEP-121G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6674   0.0000 0.6674 0.0000
C2 0.0000 1.2565 -0.1832   1.1850 -0.1832 -0.4179
C3 0.0000 -1.2565 -0.1832   -1.1850 -0.1832 0.4179
C4 0.9514 2.1818 -0.1725   2.3740 -0.1725 0.1717
C5 -0.9514 -2.1818 -0.1725   -2.3740 -0.1725 -0.1717
H6 -0.8769 -0.0041 1.3115   -0.2955 1.3115 -0.8256
H7 0.8769 0.0041 1.3115   0.2955 1.3115 0.8256
H8 -0.8468 1.3777 -0.8444   1.0177 -0.8444 -1.2568
H9 0.8468 -1.3777 -0.8444   -1.0177 -0.8444 1.2568
H10 0.8952 3.0537 -0.8040   3.1776 -0.8040 -0.1713
H11 -0.8952 -3.0537 -0.8040   -3.1776 -0.8040 0.1713
H12 1.8165 2.1014 0.4686   2.5858 0.4686 1.0143
H13 -1.8165 -2.1014 0.4686   -2.5858 0.4686 -1.0143
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5173 1.5173 2.5241 2.5241 1.0880 1.0880 2.2138 2.2138 3.5060 3.5060 2.7848 2.7848
C2 1.5173 2.5130 1.3272 3.5675 2.1429 2.1381 1.0812 2.8449 2.1016 4.4458 2.1067 3.8729
C3 1.5173 2.5130 3.5675 1.3272 2.1381 2.1429 2.8449 1.0812 4.4458 2.1016 3.8729 2.1067
C4 2.5241 1.3272 3.5675 4.7605 3.2130 2.6363 2.0813 3.6239 1.0781 5.5875 1.0797 5.1398
C5 2.5241 3.5675 1.3272 4.7605 2.6363 3.2130 3.6239 2.0813 5.5875 1.0781 5.1398 1.0797
H6 1.0880 2.1429 2.1381 3.2130 2.6363 1.7538 2.5609 3.0831 4.1190 3.7116 3.5211 2.4478
H7 1.0880 2.1381 2.1429 2.6363 3.2130 1.7538 3.0831 2.5609 3.7116 4.1190 2.4478 3.5211
H8 2.2138 1.0812 2.8449 2.0813 3.6239 2.5609 3.0831 3.2343 2.4177 4.4319 3.0563 3.8429
H9 2.2138 2.8449 1.0812 3.6239 2.0813 3.0831 2.5609 3.2343 4.4319 2.4177 3.8429 3.0563
H10 3.5060 2.1016 4.4458 1.0781 5.5875 4.1190 3.7116 2.4177 4.4319 6.3645 1.8372 5.9622
H11 3.5060 4.4458 2.1016 5.5875 1.0781 3.7116 4.1190 4.4319 2.4177 6.3645 5.9622 1.8372
H12 2.7848 2.1067 3.8729 1.0797 5.1398 3.5211 2.4478 3.0563 3.8429 1.8372 5.9622 5.5553
H13 2.7848 3.8729 2.1067 5.1398 1.0797 2.4478 3.5211 3.8429 3.0563 5.9622 1.8372 5.5553
Maximum atom distance is 6.3645Å between atoms H10 and H11.
picture of 1,4-Pentadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 124.948 C1 C3 C5 124.948
C2 C1 C3 111.807
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 115.827 C1 C3 H9 115.827
C2 C1 H6 109.572 C2 C1 H7 109.190
C2 C4 H10 121.450 C2 C4 H12 121.813
C3 C1 H6 109.190 C3 C1 H7 109.572
C3 C5 H11 121.450 C3 C5 H13 121.813
C4 C2 H8 119.223 C5 C3 H9 119.223
H6 C1 H7 107.407 H10 C4 H12 116.736
H11 C5 H13 116.736

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