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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.4180 0.8236 0.0000   -2.5416 0.2555 0.0000
C2 -1.4149 -0.0817 0.0000   -1.3598 -0.3995 0.0000
C3 0.0000 0.2519 0.0000   -0.0570 0.2454 0.0000
C4 0.9993 -0.6617 0.0000   1.1230 -0.4186 0.0000
C5 2.4632 -0.3423 0.0000   2.4768 0.2235 0.0000
H6 -2.2159 1.9009 0.0000   -2.5883 1.3506 0.0000
H7 -3.4687 0.5199 0.0000   -3.4964 -0.2779 0.0000
H8 -1.6610 -1.1532 0.0000   -1.3572 -1.4989 0.0000
H9 0.2549 1.3221 0.0000   -0.0506 1.3455 0.0000
H10 0.7308 -1.7285 0.0000   1.1027 -1.5185 0.0000
H11 2.6431 0.7458 0.0000   2.4060 1.3242 0.0000
H12 2.9697 -0.7730 0.8850   3.0676 -0.0815 0.8850
H13 2.9697 -0.7730 -0.8850   3.0676 -0.0815 -0.8850
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3512 2.4847 3.7261 5.0186 1.0961 1.0937 2.1168 2.7190 4.0532 5.0617 5.6886 5.6886
C2 1.3512 1.4537 2.4829 3.8869 2.1383 2.1401 1.0994 2.1815 2.7049 4.1415 4.5262 4.5262
C3 2.4847 1.4537 1.3539 2.5339 2.7622 3.4790 2.1756 1.1002 2.1110 2.6889 3.2639 3.2639
C4 3.7261 2.4829 1.3539 1.4984 4.1114 4.6215 2.7053 2.1188 1.1001 2.1641 2.1629 2.1629
C5 5.0186 3.8869 2.5339 1.4984 5.1891 5.9942 4.2032 2.7653 2.2187 1.1029 1.1069 1.1069
H6 1.0961 2.1383 2.7622 4.1114 5.1891 1.8646 3.1041 2.5377 4.6750 4.9944 5.9012 5.9012
H7 1.0937 2.1401 3.4790 4.6215 5.9942 1.8646 2.4631 3.8090 4.7635 6.1160 6.6263 6.6263
H8 2.1168 1.0994 2.1756 2.7053 4.2032 3.1041 2.4631 3.1301 2.4600 4.7044 4.7298 4.7298
H9 2.7190 2.1815 1.1002 2.1188 2.7653 2.5377 3.8090 3.1301 3.0875 2.4567 3.5416 3.5416
H10 4.0532 2.7049 2.1110 1.1001 2.2187 4.6750 4.7635 2.4600 3.0875 3.1272 2.5902 2.5902
H11 5.0617 4.1415 2.6889 2.1641 1.1029 4.9944 6.1160 4.7044 2.4567 3.1272 1.7880 1.7880
H12 5.6886 4.5262 3.2639 2.1629 1.1069 5.9012 6.6263 4.7298 3.5416 2.5902 1.7880 1.7700
H13 5.6886 4.5262 3.2639 2.1629 1.1069 5.9012 6.6263 4.7298 3.5416 2.5902 1.7880 1.7700
Maximum atom distance is 6.6263Å 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 124.670 C2 C3 C4 124.302
C3 C4 C5 125.261
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 119.131 C2 C1 H6 121.440
C2 C1 H7 121.810 C2 C3 H9 116.662
C3 C2 H8 116.199 C3 C4 H10 118.311
C4 C3 H9 119.037 C4 C5 H11 111.691
C4 C5 H12 111.356 C4 C5 H13 111.356
C5 C4 H10 116.428 H6 C1 H7 116.749
H11 C5 H12 108.014 H11 C5 H13 108.014
H12 C5 H13 106.167

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