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Geometry for C5H8 (1,3-Pentadiene, (E)-) 1A' C1

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

PBEPBE/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.4119 0.8262 0.0000   2.5358 -0.2637 0.0000
C2 -1.4130 -0.0783 0.0000   1.3594 0.3935 0.0000
C3 0.0000 0.2497 0.0000   0.0560 -0.2433 0.0000
C4 0.9961 -0.6618 0.0000   -1.1192 0.4213 0.0000
C5 2.4584 -0.3451 0.0000   -2.4731 -0.2156 0.0000
H6 -2.2057 1.9009 0.0000   2.5761 -1.3573 0.0000
H7 -3.4619 0.5265 0.0000   3.4917 0.2641 0.0000
H8 -1.6598 -1.1483 0.0000   1.3597 1.4916 0.0000
H9 0.2566 1.3182 0.0000   0.0459 -1.3421 0.0000
H10 0.7261 -1.7267 0.0000   -1.0952 1.5197 0.0000
H11 2.6399 0.7412 0.0000   -2.4062 -1.3150 0.0000
H12 2.9637 -0.7780 0.8829   -3.0627 0.0928 0.8829
H13 2.9637 -0.7780 -0.8829   -3.0627 0.0928 -0.8829
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3475 2.4799 3.7187 5.0092 1.0944 1.0919 2.1129 2.7134 4.0453 5.0526 5.6789 5.6789
C2 1.3475 1.4506 2.4787 3.8806 2.1320 2.1362 1.0981 2.1766 2.7006 4.1350 4.5194 4.5194
C3 2.4799 1.4506 1.3501 2.5293 2.7553 3.4729 2.1701 1.0989 2.1056 2.6853 3.2587 3.2587
C4 3.7187 2.4787 1.3501 1.4963 4.1011 4.6136 2.7001 2.1135 1.0986 2.1612 2.1598 2.1598
C5 5.0092 3.8806 2.5293 1.4963 5.1767 5.9841 4.1958 2.7594 2.2158 1.1014 1.1055 1.1055
H6 1.0944 2.1320 2.7553 4.1011 5.1767 1.8620 3.0977 2.5303 4.6643 4.9825 5.8889 5.8889
H7 1.0919 2.1362 3.4729 4.6136 5.9841 1.8620 2.4601 3.8018 4.7556 6.1056 6.6158 6.6158
H8 2.1129 1.0981 2.1701 2.7001 4.1958 3.0977 2.4601 3.1234 2.4550 4.6966 4.7216 4.7216
H9 2.7134 2.1766 1.0989 2.1135 2.7594 2.5303 3.8018 3.1234 3.0809 2.4522 3.5358 3.5358
H10 4.0453 2.7006 2.1056 1.0986 2.2158 4.6643 4.7556 2.4550 3.0809 3.1231 2.5858 2.5858
H11 5.0526 4.1350 2.6853 2.1612 1.1014 4.9825 6.1056 4.6966 2.4522 3.1231 1.7867 1.7867
H12 5.6789 4.5194 3.2587 2.1598 1.1055 5.8889 6.6158 4.7216 3.5358 2.5858 1.7867 1.7658
H13 5.6789 4.5194 3.2587 2.1598 1.1055 5.8889 6.6158 4.7216 3.5358 2.5858 1.7867 1.7658
Maximum atom distance is 6.6158Å between atoms H7 and H12.
picture of 1,3-Pentadiene, (E)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 124.775 C2 C3 C4 124.474
C3 C4 C5 125.320
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 119.172 C2 C1 H6 121.297
C2 C1 H7 121.908 C2 C3 H9 116.568
C3 C2 H8 116.054 C3 C4 H10 118.235
C4 C3 H9 118.958 C4 C5 H11 111.707
C4 C5 H12 111.333 C4 C5 H13 111.333
C5 C4 H10 116.445 H6 C1 H7 116.795
H11 C5 H12 108.115 H11 C5 H13 108.115
H12 C5 H13 105.994

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