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Geometry for C5H6O (Pentadienal) 1A' CS

1910171554
InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2/b4-3+ INChIKey=PPXGQLMPUIVFRE-ONEGZZNKSA-N

MP2=FULL/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1014 -1.5816 0.0000   -1.0084 -1.6424 0.0000
O2 -1.0866 -2.8084 0.0000   -2.1386 -2.1200 0.0000
C3 0.0987 -0.7437 0.0000   -0.7210 -0.2073 0.0000
C4 0.0000 0.6021 0.0000   0.5517 0.2410 0.0000
C5 1.1290 1.5104 0.0000   0.9322 1.6392 0.0000
C6 0.9910 2.8468 0.0000   2.2120 2.0477 0.0000
H7 -2.0570 -1.0236 0.0000   -0.1146 -2.2947 0.0000
H8 1.0574 -1.2465 0.0000   -1.5656 0.4701 0.0000
H9 -0.9902 1.0501 0.0000   1.3587 -0.4871 0.0000
H10 2.1194 1.0707 0.0000   0.1328 2.3708 0.0000
H11 0.0133 3.3082 0.0000   3.0263 1.3364 0.0000
H12 1.8467 3.5043 0.0000   2.4720 3.0951 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2270 1.4636 2.4457 3.8125 4.8978 1.1065 2.1847 2.6340 4.1723 5.0152 5.8785
O2 1.2270 2.3808 3.5794 4.8540 6.0248 2.0316 2.6527 3.8597 5.0325 6.2147 6.9609
C3 1.4636 2.3808 1.3494 2.4784 3.6997 2.1738 1.0826 2.0984 2.7158 4.0528 4.5936
C4 2.4457 3.5794 1.3494 1.4491 2.4537 2.6218 2.1296 1.0869 2.1706 2.7062 3.4399
C5 3.8125 4.8540 2.4784 1.4491 1.3434 4.0709 2.7578 2.1687 1.0835 2.1159 2.1191
C6 4.8978 6.0248 3.6997 2.4537 1.3434 4.9265 4.0938 2.6746 2.1041 1.0812 1.0791
H7 1.1065 2.0316 2.1738 2.6218 4.0709 4.9265 3.1224 2.3320 4.6721 4.8011 5.9783
H8 2.1847 2.6527 1.0826 2.1296 2.7578 4.0938 3.1224 3.0769 2.5490 4.6729 4.8159
H9 2.6340 3.8597 2.0984 1.0869 2.1687 2.6746 2.3320 3.0769 3.1097 2.4711 3.7512
H10 4.1723 5.0325 2.7158 2.1706 1.0835 2.1041 4.6721 2.5490 3.1097 3.0728 2.4488
H11 5.0152 6.2147 4.0528 2.7062 2.1159 1.0812 4.8011 4.6729 2.4711 3.0728 1.8439
H12 5.8785 6.9609 4.5936 3.4399 2.1191 1.0791 5.9783 4.8159 3.7512 2.4488 1.8439
Maximum atom distance is 6.9609Å between atoms O2 and H12.
picture of Pentadienal
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C4 120.728 O2 C1 C3 124.230
C3 C4 C5 124.625 C4 C5 C6 122.923
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.407 O2 C1 H7 120.973
C3 C1 H7 114.797 C3 C4 H9 118.536
C4 C3 H8 121.865 C4 C5 H10 117.242
C5 C4 H9 116.839 C5 C6 H11 121.160
C5 C6 H12 121.644 C6 C5 H10 119.835
H11 C6 H12 117.196

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