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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/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.4330 0.7035 0.0000   -2.5197 0.2554 0.0000
C2 -1.4123 -0.1470 0.0000   -1.3630 -0.3980 0.0000
C3 0.0000 0.2544 0.0000   -0.0457 0.2503 0.0000
C4 1.0133 -0.6054 0.0000   1.1055 -0.4137 0.0000
C5 2.4669 -0.2298 0.0000   2.4681 0.2166 0.0000
H6 -2.2791 1.7747 0.0000   -2.5606 1.3369 0.0000
H7 -3.4557 0.3549 0.0000   -3.4633 -0.2710 0.0000
H8 -1.6113 -1.2124 0.0000   -1.3676 -1.4819 0.0000
H9 0.2015 1.3199 0.0000   -0.0386 1.3347 0.0000
H10 0.7936 -1.6682 0.0000   1.0801 -1.4987 0.0000
H11 2.5981 0.8516 0.0000   2.4031 1.3040 0.0000
H12 2.9714 -0.6373 0.8788   3.0376 -0.0937 0.8788
H13 2.9714 -0.6373 -0.8788   3.0376 -0.0937 -0.8788
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3286 2.4741 3.6865 4.9880 1.0823 1.0804 2.0846 2.7056 4.0045 5.0332 5.6372 5.6372
C2 1.3286 1.4682 2.4685 3.8800 2.1082 2.1041 1.0838 2.1808 2.6796 4.1328 4.4977 4.4977
C3 2.4741 1.4682 1.3289 2.5140 2.7397 3.4571 2.1789 1.0844 2.0800 2.6658 3.2244 3.2244
C4 3.6865 2.4685 1.3289 1.5013 4.0627 4.5710 2.6939 2.0895 1.0853 2.1527 2.1465 2.1465
C5 4.9880 3.8800 2.5140 1.5013 5.1520 5.9513 4.1949 2.7448 2.2066 1.0893 1.0922 1.0922
H6 1.0823 2.1082 2.7397 4.0627 5.1520 1.8440 3.0609 2.5220 4.6148 4.9638 5.8446 5.8446
H7 1.0804 2.1041 3.4571 4.5710 5.9513 1.8440 2.4203 3.7823 4.7063 6.0740 6.5623 6.5623
H8 2.0846 1.0838 2.1789 2.6939 4.1949 3.0609 2.4203 3.1143 2.4478 4.6882 4.7015 4.7015
H9 2.7056 2.1808 1.0844 2.0895 2.7448 2.5220 3.7823 3.1143 3.0463 2.4419 3.5037 3.5037
H10 4.0045 2.6796 2.0800 1.0853 2.2066 4.6148 4.7063 2.4478 3.0463 3.0993 2.5647 2.5647
H11 5.0332 4.1328 2.6658 2.1527 1.0893 4.9638 6.0740 4.6882 2.4419 3.0993 1.7688 1.7688
H12 5.6372 4.4977 3.2244 2.1465 1.0922 5.8446 6.5623 4.7015 3.5037 2.5647 1.7688 1.7576
H13 5.6372 4.4977 3.2244 2.1465 1.0922 5.8446 6.5623 4.7015 3.5037 2.5647 1.7688 1.7576
Maximum atom distance is 6.5623Å 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 124.335 C2 C3 C4 123.822
C3 C4 C5 125.199
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 119.217 C2 C1 H6 121.628
C2 C1 H7 121.378 C2 C3 H9 116.573
C3 C2 H8 116.448 C3 C4 H10 118.633
C4 C3 H9 119.605 C4 C5 H11 111.403
C4 C5 H12 110.726 C4 C5 H13 110.726
C5 C4 H10 116.168 H6 C1 H7 116.994
H11 C5 H12 108.348 H11 C5 H13 108.348
H12 C5 H13 107.145

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