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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

HF/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3819 0.9941 0.0000   2.5696 -0.2427 0.0000
C2 -1.4614 0.0085 0.0000   1.3982 0.4254 0.0000
C3 0.0000 0.2527 0.0000   0.0750 -0.2413 0.0000
C4 0.9215 -0.7312 0.0000   -1.0970 0.4250 0.0000
C5 2.4211 -0.5083 0.0000   -2.4628 -0.2328 0.0000
H6 -2.0962 2.0388 0.0000   2.6066 -1.3252 0.0000
H7 -3.4417 0.7752 0.0000   3.5167 0.2806 0.0000
H8 -1.7833 -1.0259 0.0000   1.3987 1.5087 0.0000
H9 0.3185 1.2888 0.0000   0.0781 -1.3253 0.0000
H10 0.5841 -1.7623 0.0000   -1.0806 1.5097 0.0000
H11 2.6626 0.5548 0.0000   -2.3781 -1.3196 0.0000
H12 2.8796 -0.9663 0.8802   -3.0366 0.0686 0.8802
H13 2.8796 -0.9663 -0.8802   -3.0366 0.0686 -0.8802
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3486 2.4946 3.7269 5.0325 1.0831 1.0821 2.1069 2.7165 4.0491 5.0636 5.6834 5.6834
C2 1.3486 1.4817 2.4951 3.9167 2.1272 2.1235 1.0833 2.1927 2.7055 4.1600 4.5353 4.5353
C3 2.4946 1.4817 1.3481 2.5378 2.7539 3.4811 2.1943 1.0840 2.0980 2.6796 3.2485 3.2485
C4 3.7269 2.4951 1.3481 1.5160 4.0963 4.6159 2.7208 2.1082 1.0849 2.1645 2.1596 2.1596
C5 5.0325 3.9167 2.5378 1.5160 5.1858 6.0016 4.2361 2.7659 2.2242 1.0901 1.0931 1.0931
H6 1.0831 2.1272 2.7539 4.0963 5.1858 1.8458 3.0807 2.5285 4.6511 4.9847 5.8790 5.8790
H7 1.0821 2.1235 3.4811 4.6159 6.0016 1.8458 2.4484 3.7951 4.7588 6.1082 6.6156 6.6156
H8 2.1069 1.0833 2.1943 2.7208 4.2361 3.0807 2.4484 3.1266 2.4793 4.7185 4.7456 4.7456
H9 2.7165 2.1927 1.0840 2.1082 2.7659 2.5285 3.7951 3.1266 3.0627 2.4563 3.5241 3.5241
H10 4.0491 2.7055 2.0980 1.0849 2.2242 4.6511 4.7588 2.4793 3.0627 3.1127 2.5841 2.5841
H11 5.0636 4.1600 2.6796 2.1645 1.0901 4.9847 6.1082 4.7185 2.4563 3.1127 1.7707 1.7707
H12 5.6834 4.5353 3.2485 2.1596 1.0931 5.8790 6.6156 4.7456 3.5241 2.5841 1.7707 1.7604
H13 5.6834 4.5353 3.2485 2.1596 1.0931 5.8790 6.6156 4.7456 3.5241 2.5841 1.7707 1.7604
Maximum atom distance is 6.6156Å 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 123.555 C2 C3 C4 123.635
C3 C4 C5 124.666
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 119.674 C2 C1 H6 121.657
C2 C1 H7 121.376 C2 C3 H9 116.578
C3 C2 H8 116.771 C3 C4 H10 118.756
C4 C3 H9 119.787 C4 C5 H11 111.257
C4 C5 H12 110.689 C4 C5 H13 110.689
C5 C4 H10 116.578 H6 C1 H7 116.967
H11 C5 H12 108.401 H11 C5 H13 108.401
H12 C5 H13 107.273

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