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Geometry for C5H10O (Pentanal) 1A' C1

1910171554
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 INChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N

QCISD/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8113 -2.0656 0.0000   -1.4612 1.6702 0.0000
C2 -0.3785 -1.1339 0.0000   -1.1810 0.1853 0.0000
C3 0.0000 0.3431 0.0000   0.3047 -0.1578 0.0000
C4 -1.2191 1.2656 0.0000   0.5633 -1.6646 0.0000
C5 -0.8358 2.7448 0.0000   2.0532 -2.0043 0.0000
O6 1.9735 -1.6972 0.0000   -0.5998 2.5329 0.0000
H7 0.5658 -3.1442 0.0000   -2.5320 1.9482 0.0000
H8 -0.9938 -1.3858 0.8721   -1.6875 -0.2453 0.8721
H9 -0.9938 -1.3858 -0.8721   -1.6875 -0.2453 -0.8721
H10 0.6239 0.5528 -0.8727   0.7777 0.2998 -0.8727
H11 0.6239 0.5528 0.8727   0.7777 0.2998 0.8727
H12 -1.8388 1.0477 0.8759   0.0849 -2.1146 0.8759
H13 -1.8388 1.0477 -0.8759   0.0849 -2.1146 -0.8759
H14 -1.7199 3.3839 0.0000   2.2141 -3.0832 0.0000
H15 -0.2416 2.9920 -0.8819   2.5459 -1.5903 -0.8819
H16 -0.2416 2.9920 0.8819   2.5459 -1.5903 0.8819
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5112 2.5416 3.9012 5.0846 1.2191 1.1063 2.1168 2.1168 2.7663 2.7663 4.1812 4.1812 6.0086 5.2407 5.2407
C2 1.5112 1.5248 2.5425 3.9056 2.4185 2.2211 1.0966 1.0966 2.1474 2.1474 2.7675 2.7675 4.7127 4.2213 4.2213
C3 2.5416 1.5248 1.5288 2.5430 2.8386 3.5330 2.1765 2.1765 1.0931 1.0931 2.1552 2.1552 3.4935 2.8023 2.8023
C4 3.9012 2.5425 1.5288 1.5281 4.3556 4.7574 2.8002 2.8002 2.1602 2.1602 1.0949 1.0949 2.1766 2.1711 2.1711
C5 5.0846 3.9056 2.5430 1.5281 5.2559 6.0536 4.2246 4.2246 2.7744 2.7744 2.1572 2.1572 1.0908 1.0917 1.0917
O6 1.2191 2.4185 2.8386 4.3556 5.2559 2.0188 3.1084 3.1084 2.7651 2.7651 4.7786 4.7786 6.2816 5.2605 5.2605
H7 1.1063 2.2211 3.5330 4.7574 6.0536 2.0188 2.5070 2.5070 3.7991 3.7991 4.9114 4.9114 6.9167 6.2516 6.2516
H8 2.1168 1.0966 2.1765 2.8002 4.2246 3.1084 2.5070 1.7443 3.0691 2.5248 2.5760 3.1131 4.9028 4.7757 4.4419
H9 2.1168 1.0966 2.1765 2.8002 4.2246 3.1084 2.5070 1.7443 2.5248 3.0691 3.1131 2.5760 4.9028 4.4419 4.7757
H10 2.7663 2.1474 1.0931 2.1602 2.7744 2.7651 3.7991 3.0691 2.5248 1.7454 3.0606 2.5119 3.7776 2.5883 3.1269
H11 2.7663 2.1474 1.0931 2.1602 2.7744 2.7651 3.7991 2.5248 3.0691 1.7454 2.5119 3.0606 3.7776 3.1269 2.5883
H12 4.1812 2.7675 2.1552 1.0949 2.1572 4.7786 4.9114 2.5760 3.1131 3.0606 2.5119 1.7519 2.4978 3.0694 2.5162
H13 4.1812 2.7675 2.1552 1.0949 2.1572 4.7786 4.9114 3.1131 2.5760 2.5119 3.0606 1.7519 2.4978 2.5162 3.0694
H14 6.0086 4.7127 3.4935 2.1766 1.0908 6.2816 6.9167 4.9028 4.9028 3.7776 3.7776 2.4978 2.4978 1.7654 1.7654
H15 5.2407 4.2213 2.8023 2.1711 1.0917 5.2605 6.2516 4.7757 4.4419 2.5883 3.1269 3.0694 2.5162 1.7654 1.7637
H16 5.2407 4.2213 2.8023 2.1711 1.0917 5.2605 6.2516 4.4419 4.7757 3.1269 2.5883 2.5162 3.0694 1.7654 1.7637
Maximum atom distance is 6.9167Å between atoms H7 and H14.
picture of Pentanal
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 113.689 C2 C1 O6 124.353
C2 C3 C4 112.741 C3 C4 C5 112.588
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.467 C1 C2 H9 107.467
C2 C1 H7 115.240 C2 C3 H10 109.115
C2 C3 H11 109.115 C3 C2 H8 111.208
C3 C2 H9 111.208 C3 C4 H12 109.341
C3 C4 H13 109.341 C4 C3 H10 109.840
C4 C3 H11 109.840 C4 C5 H14 111.335
C4 C5 H15 110.836 C4 C5 H16 110.836
C5 C4 H12 109.551 C5 C4 H13 109.551
O6 C1 H7 120.408 H8 C2 H9 105.364
H10 C3 H11 105.957 H12 C4 H13 106.269
H14 C5 H15 107.967 H14 C5 H16 107.967
H15 C5 H16 107.758

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