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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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
C1 2.3951 0.1537 0.0000
C2 1.1072 -0.2071 0.0000
C3 0.0000 0.7350 0.0000
C4 -1.3107 0.4482 0.0000
C5 -1.9567 -0.9047 0.0000
H6 2.6918 1.1988 0.0000
H7 3.1952 -0.5777 0.0000
H8 0.8635 -1.2667 0.0000
H9 0.2894 1.7848 0.0000
H10 -2.0059 1.2859 0.0000
H11 -1.2363 -1.7249 0.0000
H12 -2.6036 -1.0255 0.8782
H13 -2.6036 -1.0255 -0.8782
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3375 2.4647 3.7175 4.4787 1.0864 1.0840 2.0889 2.6635 4.5443 4.0886 5.2105 5.2105
C2 1.3375 1.4537 2.5051 3.1424 2.1184 2.1206 1.0873 2.1532 3.4526 2.7921 3.9002 3.9002
C3 2.4647 1.4537 1.3417 2.5529 2.7315 3.4543 2.1799 1.0890 2.0802 2.7531 3.2633 3.2633
C4 3.7175 2.5051 1.3417 1.4993 4.0723 4.6212 2.7691 2.0849 1.0886 2.1744 2.1482 2.1482
C5 4.4787 3.1424 2.5529 1.4993 5.1024 5.1623 2.8433 3.5041 2.1912 1.0917 1.0974 1.0974
H6 1.0864 2.1184 2.7315 4.0723 5.1024 1.8465 3.0695 2.4728 4.6985 4.8968 5.8104 5.8104
H7 1.0840 2.1206 3.4543 4.6212 5.1623 1.8465 2.4314 3.7450 5.5249 4.5776 5.8820 5.8820
H8 2.0889 1.0873 2.1799 2.7691 2.8433 3.0695 2.4314 3.1050 3.8404 2.1492 3.5847 3.5847
H9 2.6635 2.1532 1.0890 2.0849 3.5041 2.4728 3.7450 3.1050 2.3489 3.8270 4.1278 4.1278
H10 4.5443 3.4526 2.0802 1.0886 2.1912 4.6985 5.5249 3.8404 2.3489 3.1077 2.5439 2.5439
H11 4.0886 2.7921 2.7531 2.1744 1.0917 4.8968 4.5776 2.1492 3.8270 3.1077 1.7692 1.7692
H12 5.2105 3.9002 3.2633 2.1482 1.0974 5.8104 5.8820 3.5847 4.1278 2.5439 1.7692 1.7564
H13 5.2105 3.9002 3.2633 2.1482 1.0974 5.8104 5.8820 3.5847 4.1278 2.5439 1.7692 1.7564
Maximum atom distance is 5.8820Å 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
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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