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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

B1B95/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.4486 0.8151 0.0000   2.5664 -0.2713 0.0000
C2 -1.4314 -0.1041 0.0000   1.3758 0.4085 0.0000
C3 0.0000 0.2557 0.0000   0.0548 -0.2498 0.0000
C4 1.0161 -0.6663 0.0000   -1.1353 0.4330 0.0000
C5 2.4918 -0.3191 0.0000   -2.5022 -0.2224 0.0000
H6 -2.2454 1.8907 0.0000   2.5984 -1.3655 0.0000
H7 -3.4988 0.5102 0.0000   3.5269 0.2516 0.0000
H8 -1.6668 -1.1750 0.0000   1.3762 1.5050 0.0000
H9 0.2403 1.3255 0.0000   0.0493 -1.3462 0.0000
H10 0.7572 -1.7329 0.0000   -1.1111 1.5303 0.0000
H11 2.6455 0.7709 0.0000   -2.4188 -1.3200 0.0000
H12 3.0005 -0.7389 0.8863   -3.0891 0.0786 0.8863
H13 3.0005 -0.7389 -0.8863   -3.0891 0.0786 -0.8863
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3710 2.5117 3.7681 5.0689 1.0947 1.0936 2.1381 2.7370 4.0951 5.0944 5.7353 5.7353
C2 1.3710 1.4760 2.5113 3.9291 2.1545 2.1568 1.0965 2.1996 2.7282 4.1698 4.5640 4.5640
C3 2.5117 1.4760 1.3721 2.5572 2.7776 3.5081 2.1967 1.0964 2.1279 2.6952 3.2829 3.2829
C4 3.7681 2.5113 1.3721 1.5160 4.1443 4.6657 2.7307 2.1375 1.0976 2.1727 2.1745 2.1745
C5 5.0689 3.9291 2.5572 1.5160 5.2272 6.0477 4.2458 2.7881 2.2377 1.1007 1.1048 1.1048
H6 1.0947 2.1545 2.7776 4.1443 5.2272 1.8647 3.1199 2.5492 4.7060 5.0175 5.9346 5.9346
H7 1.0936 2.1568 3.5081 4.6657 6.0477 1.8647 2.4892 3.8270 4.8110 6.1499 6.6774 6.6774
H8 2.1381 1.0965 2.1967 2.7307 4.2458 3.1199 2.4892 3.1448 2.4874 4.7311 4.7707 4.7707
H9 2.7370 2.1996 1.0964 2.1375 2.7881 2.5492 3.8270 3.1448 3.1017 2.4683 3.5588 3.5588
H10 4.0951 2.7282 2.1279 1.0976 2.2377 4.7060 4.8110 2.4874 3.1017 3.1360 2.6088 2.6088
H11 5.0944 4.1698 2.6952 2.1727 1.1007 5.0175 6.1499 4.7311 2.4683 3.1360 1.7863 1.7863
H12 5.7353 4.5640 3.2829 2.1745 1.1048 5.9346 6.6774 4.7707 3.5588 2.6088 1.7863 1.7726
H13 5.7353 4.5640 3.2829 2.1745 1.1048 5.9346 6.6774 4.7707 3.5588 2.6088 1.7863 1.7726
Maximum atom distance is 6.6774Å 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 123.788 C2 C3 C4 123.669
C3 C4 C5 124.539
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 119.704 C2 C1 H6 121.401
C2 C1 H7 121.710 C2 C3 H9 116.773
C3 C2 H8 116.508 C3 C4 H10 118.578
C4 C3 H9 119.558 C4 C5 H11 111.270
C4 C5 H12 111.175 C4 C5 H13 111.175
C5 C4 H10 116.882 H6 C1 H7 116.889
H11 C5 H12 108.175 H11 C5 H13 108.175
H12 C5 H13 106.687

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