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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

B3LYPultrafine/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.4110 0.7793 0.0000   2.5218 -0.2467 0.0000
C2 -1.4081 -0.1013 0.0000   1.3541 0.3995 0.0000
C3 0.0000 0.2498 0.0000   0.0533 -0.2440 0.0000
C4 0.9979 -0.6390 0.0000   -1.1113 0.4112 0.0000
C5 2.4537 -0.3032 0.0000   -2.4619 -0.2275 0.0000
H6 -2.2262 1.8466 0.0000   2.5691 -1.3289 0.0000
H7 -3.4442 0.4619 0.0000   3.4634 0.2839 0.0000
H8 -1.6377 -1.1629 0.0000   1.3518 1.4857 0.0000
H9 0.2360 1.3109 0.0000   0.0493 -1.3311 0.0000
H10 0.7476 -1.6967 0.0000   -1.0925 1.4980 0.0000
H11 2.6178 0.7744 0.0000   -2.3922 -1.3153 0.0000
H12 2.9559 -0.7242 0.8757   -3.0423 0.0766 0.8757
H13 2.9559 -0.7242 -0.8757   -3.0423 0.0766 -0.8757
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3346 2.4685 3.6922 4.9837 1.0832 1.0809 2.0905 2.6998 4.0134 5.0288 5.6419 5.6419
C2 1.3346 1.4512 2.4654 3.8671 2.1127 2.1125 1.0862 2.1673 2.6819 4.1200 4.4944 4.4944
C3 2.4685 1.4512 1.3363 2.5153 2.7397 3.4507 2.1628 1.0870 2.0851 2.6698 3.2331 3.2331
C4 3.6922 2.4654 1.3363 1.4940 4.0711 4.5765 2.6872 2.0935 1.0869 2.1498 2.1465 2.1465
C5 4.9837 3.8671 2.5153 1.4940 5.1501 5.9473 4.1808 2.7430 2.2029 1.0900 1.0938 1.0938
H6 1.0832 2.1127 2.7397 4.0711 5.1501 1.8442 3.0665 2.5198 4.6259 4.9613 5.8507 5.8507
H7 1.0809 2.1125 3.4507 4.5765 5.9473 1.8442 2.4297 3.7768 4.7149 6.0700 6.5677 6.5677
H8 2.0905 1.0862 2.1628 2.6872 4.1808 3.0665 2.4297 3.1033 2.4443 4.6757 4.6969 4.6969
H9 2.6998 2.1673 1.0870 2.0935 2.7430 2.5198 3.7768 3.1033 3.0508 2.4415 3.5081 3.5081
H10 4.0134 2.6819 2.0851 1.0869 2.2029 4.6259 4.7149 2.4443 3.0508 3.0990 2.5669 2.5669
H11 5.0288 4.1200 2.6698 2.1498 1.0900 4.9613 6.0700 4.6757 2.4415 3.0990 1.7683 1.7683
H12 5.6419 4.4944 3.2331 2.1465 1.0938 5.8507 6.5677 4.6969 3.5081 2.5669 1.7683 1.7515
H13 5.6419 4.4944 3.2331 2.1465 1.0938 5.8507 6.5677 4.6969 3.5081 2.5669 1.7683 1.7515
Maximum atom distance is 6.5677Å 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 124.718 C2 C3 C4 124.314
C3 C4 C5 125.325
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 119.082 C2 C1 H6 121.463
C2 C1 H7 121.640 C2 C3 H9 116.535
C3 C2 H8 116.200 C3 C4 H10 118.372
C4 C3 H9 119.151 C4 C5 H11 111.644
C4 C5 H12 111.154 C4 C5 H13 111.154
C5 C4 H10 116.303 H6 C1 H7 116.897
H11 C5 H12 108.144 H11 C5 H13 108.144
H12 C5 H13 106.387

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