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Geometry for C5H8 (1,3-Pentadiene, (Z)-) 1A' CS

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4- INChIKey=PMJHHCWVYXUKFD-PLNGDYQASA-N

B3LYPultrafine/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.3897 0.1464 0.0000   -2.3880 0.1721 0.0000
C2 1.1042 -0.2129 0.0000   -1.0661 0.3576 0.0000
C3 0.0000 0.7374 0.0000   -0.0979 -0.7309 0.0000
C4 -1.3073 0.4525 0.0000   1.2356 -0.6220 0.0000
C5 -1.9532 -0.8995 0.0000   2.0553 0.6322 0.0000
H6 2.6889 1.1877 0.0000   -2.8228 -0.8202 0.0000
H7 3.1845 -0.5868 0.0000   -3.0784 1.0043 0.0000
H8 0.8563 -1.2678 0.0000   -0.6804 1.3703 0.0000
H9 0.2944 1.7821 0.0000   -0.5283 -1.7273 0.0000
H10 -1.9999 1.2880 0.0000   1.8112 -1.5421 0.0000
H11 -1.2339 -1.7156 0.0000   1.4507 1.5366 0.0000
H12 -2.5953 -1.0153 0.8766   2.7072 0.6618 0.8766
H13 -2.5953 -1.0153 -0.8766   2.7072 0.6618 -0.8766
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3348 2.4617 3.7096 4.4670 1.0834 1.0813 2.0860 2.6582 4.5356 4.0740 5.1931 5.1931
C2 1.3348 1.4568 2.5016 3.1335 2.1150 2.1137 1.0836 2.1532 3.4479 2.7793 3.8857 3.8857
C3 2.4617 1.4568 1.3380 2.5484 2.7263 3.4488 2.1804 1.0854 2.0743 2.7458 3.2521 3.2521
C4 3.7096 2.5016 1.3380 1.4983 4.0632 4.6104 2.7641 2.0817 1.0853 2.1693 2.1405 2.1405
C5 4.4670 3.1335 2.5484 1.4983 5.0897 5.1472 2.8335 3.4989 2.1880 1.0879 1.0928 1.0928
H6 1.0834 2.1150 2.7263 4.0632 5.0897 1.8424 3.0640 2.4672 4.6899 4.8803 5.7918 5.7918
H7 1.0813 2.1137 3.4488 4.6104 5.1472 1.8424 2.4258 3.7369 5.5130 4.5603 5.8616 5.8616
H8 2.0860 1.0836 2.1804 2.7641 2.8335 3.0640 2.4258 3.1013 3.8328 2.1375 3.5701 3.5701
H9 2.6582 2.1532 1.0854 2.0817 3.4989 2.4672 3.7369 3.1013 2.3469 3.8170 4.1163 4.1163
H10 4.5356 3.4479 2.0743 1.0853 2.1880 4.6899 5.5130 3.8328 2.3469 3.0998 2.5354 2.5354
H11 4.0740 2.7793 2.7458 2.1693 1.0879 4.8803 4.5603 2.1375 3.8170 3.0998 1.7642 1.7642
H12 5.1931 3.8857 3.2521 2.1405 1.0928 5.7918 5.8616 3.5701 4.1163 2.5354 1.7642 1.7531
H13 5.1931 3.8857 3.2521 2.1405 1.0928 5.7918 5.8616 3.5701 4.1163 2.5354 1.7642 1.7531
Maximum atom distance is 5.8616Å between atoms H7 and H12.
picture of 1,3-Pentadiene, (Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 123.666 C2 C3 C4 126.988
C3 C4 C5 127.832
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 118.842 C2 C1 H6 121.648
C2 C1 H7 121.692 C2 C3 H9 114.981
C3 C2 H8 117.491 C3 C4 H10 117.361
C4 C3 H9 118.031 C4 C5 H11 113.070
C4 C5 H12 110.423 C4 C5 H13 110.423
C5 C4 H10 114.807 H6 C1 H7 116.659
H11 C5 H12 108.003 H11 C5 H13 108.003
H12 C5 H13 106.672

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