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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

MP2/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8330 -2.1186 0.0000   -1.4528 1.7526 0.0000
C2 -0.3830 -1.1607 0.0000   -1.2013 0.2252 0.0000
C3 0.0000 0.3577 0.0000   0.3132 -0.1728 0.0000
C4 -1.2660 1.2862 0.0000   0.5148 -1.7298 0.0000
C5 -0.8788 2.8084 0.0000   2.0347 -2.1259 0.0000
O6 2.0540 -1.7314 0.0000   -0.5240 2.6348 0.0000
H7 0.6046 -3.2147 0.0000   -2.5229 2.0820 0.0000
H8 -1.0069 -1.4065 0.8928   -1.7179 -0.2023 0.8928
H9 -1.0069 -1.4065 -0.8928   -1.7179 -0.2023 -0.8928
H10 0.6272 0.5783 -0.8929   0.8093 0.2699 -0.8929
H11 0.6272 0.5783 0.8929   0.8093 0.2699 0.8929
H12 -1.8878 1.0583 0.8973   0.0149 -2.1641 0.8973
H13 -1.8878 1.0583 -0.8973   0.0149 -2.1641 -0.8973
H14 -1.7843 3.4532 0.0000   2.1620 -3.2302 0.0000
H15 -0.2741 3.0569 -0.8996   2.5444 -1.7164 -0.8996
H16 -0.2741 3.0569 0.8996   2.5444 -1.7164 0.8996
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5480 2.6126 3.9998 5.2159 1.2810 1.1196 2.1654 2.1654 2.8483 2.8483 4.2778 4.2778 6.1559 5.3685 5.3685
C2 1.5480 1.5659 2.6013 3.9999 2.5030 2.2791 1.1166 1.1166 2.2004 2.2004 2.8272 2.8272 4.8220 4.3139 4.3139
C3 2.6126 1.5659 1.5700 2.6035 2.9297 3.6232 2.2189 2.2189 1.1133 1.1133 2.2044 2.2044 3.5729 2.8584 2.8584
C4 3.9998 2.6013 1.5700 1.5707 4.4865 4.8741 2.8487 2.8487 2.2097 2.2097 1.1152 1.1152 2.2281 2.2201 2.2201
C5 5.2159 3.9999 2.6035 1.5707 5.4047 6.2031 4.3104 4.3104 2.8353 2.8353 2.2105 2.2105 1.1116 1.1121 1.1121
O6 1.2810 2.5030 2.9297 4.4865 5.4047 2.0739 3.2049 3.2049 2.8579 2.8579 4.9117 4.9117 6.4508 5.3997 5.3997
H7 1.1196 2.2791 3.6232 4.8741 6.2031 2.0739 2.5813 2.5813 3.8967 3.8967 5.0274 5.0274 7.0829 6.3965 6.3965
H8 2.1654 1.1166 2.2189 2.8487 4.3104 3.2049 2.5813 1.7856 3.1303 2.5709 2.6175 3.1711 5.0018 4.8654 4.5232
H9 2.1654 1.1166 2.2189 2.8487 4.3104 3.2049 2.5813 1.7856 2.5709 3.1303 3.1711 2.6175 5.0018 4.5232 4.8654
H10 2.8483 2.2004 1.1133 2.2097 2.8353 2.8579 3.8967 3.1303 2.5709 1.7859 3.1242 2.5604 3.8572 2.6375 3.1889
H11 2.8483 2.2004 1.1133 2.2097 2.8353 2.8579 3.8967 2.5709 3.1303 1.7859 2.5604 3.1242 3.8572 3.1889 2.6375
H12 4.2778 2.8272 2.2044 1.1152 2.2105 4.9117 5.0274 2.6175 3.1711 3.1242 2.5604 1.7946 2.5596 3.1349 2.5688
H13 4.2778 2.8272 2.2044 1.1152 2.2105 4.9117 5.0274 3.1711 2.6175 2.5604 3.1242 1.7946 2.5596 2.5688 3.1349
H14 6.1559 4.8220 3.5729 2.2281 1.1116 6.4508 7.0829 5.0018 5.0018 3.8572 3.8572 2.5596 2.5596 1.8020 1.8020
H15 5.3685 4.3139 2.8584 2.2201 1.1121 5.3997 6.3965 4.8654 4.5232 2.6375 3.1889 3.1349 2.5688 1.8020 1.7992
H16 5.3685 4.3139 2.8584 2.2201 1.1121 5.3997 6.3965 4.5232 4.8654 3.1889 2.6375 2.5688 3.1349 1.8020 1.7992
Maximum atom distance is 7.0829Å 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 114.071 C2 C1 O6 124.176
C2 C3 C4 112.097 C3 C4 C5 111.984
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.615 C1 C2 H9 107.615
C2 C1 H7 116.460 C2 C3 H10 109.264
C2 C3 H11 109.264 C3 C2 H8 110.498
C3 C2 H9 110.498 C3 C4 H12 109.190
C3 C4 H13 109.190 C4 C3 H10 109.704
C4 C3 H11 109.704 C4 C5 H14 111.182
C4 C5 H15 110.526 C4 C5 H16 110.526
C5 C4 H12 109.603 C5 C4 H13 109.603
O6 C1 H7 119.364 H8 C2 H9 106.185
H10 C3 H11 106.656 H12 C4 H13 107.147
H14 C5 H15 108.261 H14 C5 H16 108.261
H15 C5 H16 107.980

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