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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

B2PLYP=FULLultrafine/cc-pVDZ


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
C1 -1.1045 -1.5945 0.0000
O2 -1.0892 -2.8127 0.0000
C3 0.0969 -0.7476 0.0000
C4 0.0000 0.6029 0.0000
C5 1.1302 1.5170 0.0000
C6 0.9964 2.8579 0.0000
H7 -2.0697 -1.0247 0.0000
H8 1.0642 -1.2583 0.0000
H9 -0.9998 1.0549 0.0000
H10 2.1294 1.0705 0.0000
H11 0.0093 3.3275 0.0000
H12 1.8654 3.5175 0.0000
Atom - Atom Distances (Å)
  C1 O2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.2183 1.4699 2.4593 3.8308 4.9232 1.1209 2.1946 2.6515 4.1904 5.0465 5.9121
O2 1.2183 2.3815 3.5850 4.8654 6.0420 2.0392 2.6558 3.8687 5.0436 6.2377 6.9858
C3 1.4699 2.3815 1.3540 2.4892 3.7160 2.1843 1.0938 2.1100 2.7269 4.0761 4.6172
C4 2.4593 3.5850 1.3540 1.4536 2.4654 2.6330 2.1439 1.0973 2.1801 2.7247 3.4605
C5 3.8308 4.8654 2.4892 1.4536 1.3475 4.0866 2.7761 2.1796 1.0944 2.1294 2.1313
C6 4.9232 6.0420 3.7160 2.4654 1.3475 4.9473 4.1168 2.6899 2.1163 1.0931 1.0909
H7 1.1209 2.0392 2.1843 2.6330 4.0866 4.9473 3.1426 2.3387 4.6928 4.8234 6.0097
H8 2.1946 2.6558 1.0938 2.1439 2.7761 4.1168 3.1426 3.1002 2.5608 4.7056 4.8426
H9 2.6515 3.8687 2.1100 1.0973 2.1796 2.6899 2.3387 3.1002 3.1292 2.4866 3.7780
H10 4.1904 5.0436 2.7269 2.1801 1.0944 2.1163 4.6928 2.5608 3.1292 3.0966 2.4613
H11 5.0465 6.2377 4.0761 2.7247 2.1294 1.0931 4.8234 4.7056 2.4866 3.0966 1.8657
H12 5.9121 6.9858 4.6172 3.4605 2.1313 1.0909 6.0097 4.8426 3.7780 2.4613 1.8657
Maximum atom distance is 6.9858Å 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 121.074 O2 C1 C3 124.462
C3 C4 C5 124.862 C4 C5 C6 123.270
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.987 O2 C1 H7 121.271
C3 C1 H7 114.268 C3 C4 H9 118.437
C4 C3 H8 121.938 C4 C5 H10 116.950
C5 C4 H9 116.702 C5 C6 H11 121.142
C5 C6 H12 121.506 C6 C5 H10 119.780
H11 C6 H12 117.352

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