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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

B97D3/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0942 -1.5913 0.0000   -1.0139 -1.6436 0.0000
O2 -1.0816 -2.8097 0.0000   -2.1337 -2.1241 0.0000
C3 0.0980 -0.7456 0.0000   -0.7217 -0.2115 0.0000
C4 0.0000 0.6043 0.0000   0.5528 0.2440 0.0000
C5 1.1205 1.5139 0.0000   0.9324 1.6364 0.0000
C6 0.9879 2.8522 0.0000   2.2103 2.0556 0.0000
H7 -2.0607 -1.0297 0.0000   -0.1098 -2.3010 0.0000
H8 1.0637 -1.2477 0.0000   -1.5710 0.4693 0.0000
H9 -0.9965 1.0514 0.0000   1.3642 -0.4870 0.0000
H10 2.1157 1.0701 0.0000   0.1246 2.3676 0.0000
H11 0.0072 3.3221 0.0000   3.0362 1.3481 0.0000
H12 1.8503 3.5112 0.0000   2.4650 3.1106 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2185 1.4617 2.4532 3.8141 4.9071 1.1178 2.1851 2.6445 4.1697 5.0353 5.8912
O2 1.2185 2.3774 3.5813 4.8521 6.0283 2.0315 2.6537 3.8620 5.0275 6.2277 6.9678
C3 1.4617 2.3774 1.3534 2.4801 3.7062 2.1773 1.0885 2.1040 2.7144 4.0687 4.6034
C4 2.4532 3.5813 1.3534 1.4432 2.4554 2.6299 2.1358 1.0922 2.1663 2.7178 3.4458
C5 3.8141 4.8521 2.4801 1.4432 1.3448 4.0731 2.7622 2.1669 1.0896 2.1235 2.1265
C6 4.9071 6.0283 3.7062 2.4554 1.3448 4.9359 4.1006 2.6797 2.1089 1.0875 1.0854
H7 1.1178 2.0315 2.1773 2.6299 4.0731 4.9359 3.1321 2.3374 4.6746 4.8181 5.9930
H8 2.1851 2.6537 1.0885 2.1358 2.7622 4.1006 3.1321 3.0871 2.5454 4.6904 4.8235
H9 2.6445 3.8620 2.1040 1.0922 2.1669 2.6797 2.3374 3.0871 3.1122 2.4826 3.7623
H10 4.1697 5.0275 2.7144 2.1663 1.0896 2.1089 4.6746 2.5454 3.1122 3.0850 2.4555
H11 5.0353 6.2277 4.0687 2.7178 2.1235 1.0875 4.8181 4.6904 2.4826 3.0850 1.8528
H12 5.8912 6.9678 4.6034 3.4458 2.1265 1.0854 5.9930 4.8235 3.7623 2.4555 1.8528
Maximum atom distance is 6.9678Å 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 121.201 O2 C1 C3 124.757
C3 C4 C5 124.917 C4 C5 C6 123.410
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 117.177 O2 C1 H7 120.753
C3 C1 H7 114.489 C3 C4 H9 118.315
C4 C3 H8 121.622 C4 C5 H10 116.901
C5 C4 H9 116.768 C5 C6 H11 121.257
C5 C6 H12 121.735 C6 C5 H10 119.689
H11 C6 H12 117.008

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