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Geometry for C5H8 (2,3-Pentadiene) 1A C1

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2H3 INChIKey=PODAMDNJNMAKAZ-UHFFFAOYSA-N

B97D3/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0001 0.4202 0.0002   -0.0001 0.4202 0.0002
C2 1.2579 0.4154 0.3922   1.2591 0.4154 0.3884
C3 -1.2580 0.4157 -0.3922   -1.2592 0.4157 -0.3884
C4 2.3450 -0.4641 -0.1880   2.3445 -0.4641 -0.1951
C5 -2.3450 -0.4642 0.1878   -2.3444 -0.4642 0.1949
H6 1.5563 1.0955 1.1983   1.5599 1.0955 1.1935
H7 -1.5560 1.0958 -1.1983   -1.5596 1.0957 -1.1936
H8 3.1635 0.1473 -0.5984   3.1617 0.1473 -0.6080
H9 2.7821 -1.1088 0.5903   2.7839 -1.1087 0.5819
H10 1.9532 -1.1028 -0.9887   1.9502 -1.1028 -0.9946
H11 -3.1636 0.1467 0.5986   -3.1618 0.1467 0.6082
H12 -2.7820 -1.1088 -0.5904   -2.7838 -1.1089 -0.5820
H13 -1.9528 -1.1030 0.9883   -1.9498 -1.1030 0.9942
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3177 1.3177 2.5134 2.5131 2.0769 2.0769 3.2312 3.2290 2.6669 3.2312 3.2289 2.6664
C2 1.3177 2.6354 1.5139 3.7143 1.0960 3.3031 2.1643 2.1646 2.1668 4.4345 4.4283 3.6013
C3 1.3177 2.6354 3.7145 1.5140 3.3033 1.0960 4.4344 4.4285 3.6018 2.1646 2.1647 2.1667
C4 2.5134 1.5139 3.7145 4.7050 2.2307 4.3211 1.1010 1.1010 1.0966 5.5979 5.1830 4.5014
C5 2.5131 3.7143 1.5140 4.7050 4.3213 2.2310 5.5978 5.1830 4.5018 1.1010 1.1010 1.0966
H6 2.0769 1.0960 3.3033 2.2307 4.3213 3.9281 2.5903 2.5944 3.1261 4.8515 5.1845 4.1462
H7 2.0769 3.3031 1.0960 4.3211 2.2310 3.9281 4.8511 5.1844 4.1463 2.5912 2.5948 3.1262
H8 3.2312 2.1643 4.4344 1.1010 5.5978 2.5903 4.8511 1.7709 1.7832 6.4393 6.0767 5.5006
H9 3.2290 2.1646 4.4285 1.1010 5.1830 2.5944 5.1844 1.7709 1.7833 6.0768 5.6880 4.7515
H10 2.6669 2.1668 3.6018 1.0966 4.5018 3.1261 4.1463 1.7832 1.7833 5.5011 4.7519 4.3778
H11 3.2312 4.4345 2.1646 5.5979 1.1010 4.8515 2.5912 6.4393 6.0768 5.5011 1.7708 1.7831
H12 3.2289 4.4283 2.1647 5.1830 1.1010 5.1845 2.5948 6.0767 5.6880 4.7519 1.7708 1.7833
H13 2.6664 3.6013 2.1667 4.5014 1.0966 4.1462 3.1262 5.5006 4.7515 4.3778 1.7831 1.7833
Maximum atom distance is 6.4393Å between atoms H8 and H11.
picture of 2,3-Pentadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 133.985 C1 C3 C5 133.985
C2 C1 C3 167.946
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.284 C1 C3 H7 109.284
C2 C4 H8 109.913 C2 C4 H9 110.120
C2 C4 H10 110.858 C3 C5 H11 109.913
C3 C5 H12 110.120 C3 C5 H13 110.858
C4 C2 H6 82.728 C5 C3 H7 82.728
H8 C4 H9 109.317 H8 C4 H10 108.585
H9 C4 H10 108.001 H11 C5 H12 109.317
H11 C5 H13 108.585 H12 C5 H13 108.001

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