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Geometry for C5H8 (1,4-Pentadiene) 1A C2

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 INChIKey=QYZLKGVUSQXAMU-UHFFFAOYSA-N

HF/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6642   0.0000 0.6642 0.0000
C2 0.0000 1.2506 -0.1792   1.1794 -0.1792 -0.4162
C3 0.0000 -1.2506 -0.1792   -1.1794 -0.1792 0.4162
C4 0.9465 2.1678 -0.1748   2.3593 -0.1748 0.1711
C5 -0.9465 -2.1678 -0.1748   -2.3593 -0.1748 -0.1711
H6 -0.8752 -0.0041 1.3097   -0.2952 1.3097 -0.8239
H7 0.8752 0.0041 1.3097   0.2952 1.3097 0.8239
H8 -0.8500 1.3716 -0.8336   1.0106 -0.8336 -1.2580
H9 0.8500 -1.3716 -0.8336   -1.0106 -0.8336 1.2580
H10 0.8893 3.0387 -0.8039   3.1615 -0.8039 -0.1727
H11 -0.8893 -3.0387 -0.8039   -3.1615 -0.8039 0.1727
H12 1.8138 2.0857 0.4592   2.5704 0.4592 1.0163
H13 -1.8138 -2.0857 0.4592   -2.5704 0.4592 -1.0163
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5084 1.5084 2.5098 2.5098 1.0875 1.0875 2.2017 2.2017 3.4900 3.4900 2.7716 2.7716
C2 1.5084 2.5013 1.3180 3.5471 2.1348 2.1299 1.0795 2.8332 2.0925 4.4249 2.0964 3.8508
C3 1.5084 2.5013 3.5471 1.3180 2.1299 2.1348 2.8332 1.0795 4.4249 2.0925 3.8508 2.0964
C4 2.5098 1.3180 3.5471 4.7309 3.2000 2.6250 2.0725 3.6016 1.0759 5.5565 1.0775 5.1101
C5 2.5098 3.5471 1.3180 4.7309 2.6250 3.2000 3.6016 2.0725 5.5565 1.0759 5.1101 1.0775
H6 1.0875 2.1348 2.1299 3.2000 2.6250 1.7504 2.5470 3.0725 4.1037 3.6982 3.5102 2.4366
H7 1.0875 2.1299 2.1348 2.6250 3.2000 1.7504 3.0725 2.5470 3.6982 4.1037 2.4366 3.5102
H8 2.2017 1.0795 2.8332 2.0725 3.6016 2.5470 3.0725 3.2273 2.4094 4.4107 3.0458 3.8149
H9 2.2017 2.8332 1.0795 3.6016 2.0725 3.0725 2.5470 3.2273 4.4107 2.4094 3.8149 3.0458
H10 3.4900 2.0925 4.4249 1.0759 5.5565 4.1037 3.6982 2.4094 4.4107 6.3324 1.8326 5.9298
H11 3.4900 4.4249 2.0925 5.5565 1.0759 3.6982 4.1037 4.4107 2.4094 6.3324 5.9298 1.8326
H12 2.7716 2.0964 3.8508 1.0775 5.1101 3.5102 2.4366 3.0458 3.8149 1.8326 5.9298 5.5281
H13 2.7716 3.8508 2.0964 5.1101 1.0775 2.4366 3.5102 3.8149 3.0458 5.9298 1.8326 5.5281
Maximum atom distance is 6.3324Å between atoms H10 and H11.
picture of 1,4-Pentadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 125.107 C1 C3 C5 125.107
C2 C1 C3 112.012
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 115.587 C1 C3 H9 115.587
C2 C1 H6 109.575 C2 C1 H7 109.192
C2 C4 H10 121.546 C2 C4 H12 121.800
C3 C1 H6 109.192 C3 C1 H7 109.575
C3 C5 H11 121.546 C3 C5 H13 121.800
C4 C2 H8 119.304 C5 C3 H9 119.304
H6 C1 H7 107.175 H10 C4 H12 116.654
H11 C5 H13 116.654

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