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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

B1B95/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7555 -2.0729 0.0000   -1.4631 1.6514 0.0000
C2 -0.4330 -1.1456 0.0000   -1.2136 0.1648 0.0000
C3 0.0000 0.3203 0.0000   0.2817 -0.1525 0.0000
C4 -1.1918 1.2864 0.0000   0.5637 -1.6606 0.0000
C5 -0.7275 2.7500 0.0000   2.0718 -1.9492 0.0000
O6 1.9209 -1.6850 0.0000   -0.5670 2.4915 0.0000
H7 0.5015 -3.1492 0.0000   -2.5305 1.9405 0.0000
H8 -1.0517 -1.3760 0.8794   -1.7107 -0.2696 0.8794
H9 -1.0517 -1.3760 -0.8794   -1.7107 -0.2696 -0.8794
H10 0.6295 0.5048 -0.8773   0.7436 0.3132 -0.8773
H11 0.6295 0.5048 0.8773   0.7436 0.3132 0.8773
H12 -1.8143 1.0958 0.8828   0.0997 -2.1172 0.8828
H13 -1.8143 1.0958 -0.8828   0.0997 -2.1172 -0.8828
H14 -1.5784 3.4372 0.0000   2.2709 -3.0247 0.0000
H15 -0.1185 2.9564 -0.8859   2.5433 -1.5119 -0.8859
H16 -0.1185 2.9564 0.8859   2.5433 -1.5119 0.8859
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5074 2.5096 3.8829 5.0457 1.2283 1.1059 2.1272 2.1272 2.7258 2.7258 4.1741 4.1741 5.9840 5.1809 5.1809
C2 1.5074 1.5286 2.5477 3.9067 2.4149 2.2108 1.0997 1.0997 2.1500 2.1500 2.7769 2.7769 4.7238 4.2083 4.2083
C3 2.5096 1.5286 1.5342 2.5363 2.7769 3.5056 2.1810 2.1810 1.0954 1.0954 2.1616 2.1616 3.4937 2.7834 2.7834
C4 3.8829 2.5477 1.5342 1.5355 4.3033 4.7479 2.8074 2.8074 2.1674 2.1674 1.0969 1.0969 2.1852 2.1738 2.1738
C5 5.0457 3.9067 2.5363 1.5355 5.1655 6.0259 4.2311 4.2311 2.7662 2.7662 2.1673 2.1673 1.0938 1.0947 1.0947
O6 1.2283 2.4149 2.7769 4.3033 5.1655 2.0393 3.1153 3.1153 2.6893 2.6893 4.7396 4.7396 6.2033 5.1464 5.1464
H7 1.1059 2.2108 3.5056 4.7479 6.0259 2.0393 2.5160 2.5160 3.7600 3.7600 4.9155 4.9155 6.9070 6.2006 6.2006
H8 2.1272 1.0997 2.1810 2.8074 4.2311 3.1153 2.5160 1.7589 3.0740 2.5226 2.5867 3.1300 4.9211 4.7704 4.4317
H9 2.1272 1.0997 2.1810 2.8074 4.2311 3.1153 2.5160 1.7589 2.5226 3.0740 3.1300 2.5867 4.9211 4.4317 4.7704
H10 2.7258 2.1500 1.0954 2.1674 2.7662 2.6893 3.7600 3.0740 2.5226 1.7546 3.0691 2.5142 3.7740 2.5631 3.1110
H11 2.7258 2.1500 1.0954 2.1674 2.7662 2.6893 3.7600 2.5226 3.0740 1.7546 2.5142 3.0691 3.7740 3.1110 2.5631
H12 4.1741 2.7769 2.1616 1.0969 2.1673 4.7396 4.9155 2.5867 3.1300 3.0691 2.5142 1.7656 2.5134 3.0767 2.5174
H13 4.1741 2.7769 2.1616 1.0969 2.1673 4.7396 4.9155 3.1300 2.5867 2.5142 3.0691 1.7656 2.5134 2.5174 3.0767
H14 5.9840 4.7238 3.4937 2.1852 1.0938 6.2033 6.9070 4.9211 4.9211 3.7740 3.7740 2.5134 2.5134 1.7741 1.7741
H15 5.1809 4.2083 2.7834 2.1738 1.0947 5.1464 6.2006 4.7704 4.4317 2.5631 3.1110 3.0767 2.5174 1.7741 1.7718
H16 5.1809 4.2083 2.7834 2.1738 1.0947 5.1464 6.2006 4.4317 4.7704 3.1110 2.5631 2.5174 3.0767 1.7741 1.7718
Maximum atom distance is 6.9070Å 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 111.507 C2 C1 O6 123.627
C2 C3 C4 112.575 C3 C4 C5 111.428
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.345 C1 C2 H9 108.345
C2 C1 H7 114.683 C2 C3 H10 108.923
C2 C3 H11 108.923 C3 C2 H8 111.116
C3 C2 H9 111.116 C3 C4 H12 109.353
C3 C4 H13 109.353 C4 C3 H10 109.899
C4 C3 H11 109.899 C4 C5 H14 111.319
C4 C5 H15 110.360 C4 C5 H16 110.360
C5 C4 H12 109.712 C5 C4 H13 109.712
O6 C1 H7 121.690 H8 C2 H9 106.210
H10 C3 H11 106.426 H12 C4 H13 107.185
H14 C5 H15 108.325 H14 C5 H16 108.325
H15 C5 H16 108.055

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