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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

B3LYP/Def2TZVPP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6604   0.6222 0.2216 0.0000
C2 0.0000 1.2498 -0.1784   -0.1680 -0.0598 1.2498
C3 0.0000 -1.2498 -0.1784   -0.1680 -0.0598 -1.2498
C4 0.9558 2.1692 -0.1743   -0.4849 0.8419 2.1692
C5 -0.9558 -2.1692 -0.1743   0.1565 -0.9589 -2.1692
H6 -0.8806 -0.0082 1.3100   1.5295 -0.3901 -0.0082
H7 0.8806 0.0082 1.3100   0.9386 1.2691 0.0082
H8 -0.8559 1.3739 -0.8351   -0.4996 -1.0865 1.3739
H9 0.8559 -1.3739 -0.8351   -1.0739 0.5261 -1.3739
H10 0.9019 3.0473 -0.8040   -1.0599 0.5799 3.0473
H11 -0.9019 -3.0473 -0.8040   -0.4548 -1.1193 -3.0473
H12 1.8271 2.0789 0.4639   -0.1760 1.8768 2.0789
H13 -1.8271 -2.0789 0.4639   1.0499 -1.5656 -2.0789
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5052 1.5052 2.5131 2.5131 1.0943 1.0943 2.2039 2.2039 3.4991 3.4991 2.7746 2.7746
C2 1.5052 2.4996 1.3262 3.5501 2.1385 2.1289 1.0860 2.8369 2.1061 4.4350 2.1067 3.8511
C3 1.5052 2.4996 3.5501 1.3262 2.1289 2.1385 2.8369 1.0860 4.4350 2.1061 3.8511 2.1067
C4 2.5131 1.3262 3.5501 4.7409 3.2120 2.6227 2.0860 3.6056 1.0818 5.5731 1.0838 5.1184
C5 2.5131 3.5501 1.3262 4.7409 2.6227 3.2120 3.6056 2.0860 5.5731 1.0818 5.1184 1.0838
H6 1.0943 2.1385 2.1289 3.2120 2.6227 1.7613 2.5520 3.0793 4.1209 3.7020 3.5219 2.4289
H7 1.0943 2.1289 2.1385 2.6227 3.2120 1.7613 3.0793 2.5520 3.7020 4.1209 2.4289 3.5219
H8 2.2039 1.0860 2.8369 2.0860 3.6056 2.5520 3.0793 3.2375 2.4271 4.4216 3.0631 3.8148
H9 2.2039 2.8369 1.0860 3.6056 2.0860 3.0793 2.5520 3.2375 4.4216 2.4271 3.8148 3.0631
H10 3.4991 2.1061 4.4350 1.0818 5.5731 4.1209 3.7020 2.4271 4.4216 6.3559 1.8442 5.9441
H11 3.4991 4.4350 2.1061 5.5731 1.0818 3.7020 4.1209 4.4216 2.4271 6.3559 5.9441 1.8442
H12 2.7746 2.1067 3.8511 1.0838 5.1184 3.5219 2.4289 3.0631 3.8148 1.8442 5.9441 5.5353
H13 2.7746 3.8511 2.1067 5.1184 1.0838 2.4289 3.5219 3.8148 3.0631 5.9441 1.8442 5.5353
Maximum atom distance is 6.3559Å 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 125.024 C1 C3 C5 125.024
C2 C1 C3 112.264
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 115.593 C1 C3 H9 115.593
C2 C1 H6 109.696 C2 C1 H7 108.939
C2 C4 H10 121.668 C2 C4 H12 121.562
C3 C1 H6 108.939 C3 C1 H7 109.696
C3 C5 H11 121.668 C3 C5 H13 121.562
C4 C2 H8 119.379 C5 C3 H9 119.379
H6 C1 H7 107.178 H10 C4 H12 116.770
H11 C5 H13 116.770

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