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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

BLYP/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8257 -2.0929 0.0000   -1.4825 1.6923 0.0000
C2 -0.3650 -1.1470 0.0000   -1.1868 0.2007 0.0000
C3 0.0000 0.3549 0.0000   0.3155 -0.1625 0.0000
C4 -1.2445 1.2816 0.0000   0.5696 -1.6932 0.0000
C5 -0.8740 2.7856 0.0000   2.0763 -2.0524 0.0000
O6 2.0227 -1.7348 0.0000   -0.6161 2.5925 0.0000
H7 0.5629 -3.1802 0.0000   -2.5695 1.9565 0.0000
H8 -0.9936 -1.4057 0.8794   -1.7046 -0.2397 0.8794
H9 -0.9936 -1.4057 -0.8794   -1.7046 -0.2397 -0.8794
H10 0.6297 0.5746 -0.8820   0.7992 0.2967 -0.8820
H11 0.6297 0.5746 0.8820   0.7992 0.2967 0.8820
H12 -1.8704 1.0559 0.8861   0.0823 -2.1463 0.8861
H13 -1.8704 1.0559 -0.8861   0.0823 -2.1463 -0.8861
H14 -1.7761 3.4213 0.0000   2.2283 -3.1455 0.0000
H15 -0.2764 3.0472 -0.8915   2.5824 -1.6410 -0.8915
H16 -0.2764 3.0472 0.8915   2.5824 -1.6410 0.8915
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5207 2.5833 3.9589 5.1661 1.2494 1.1186 2.1343 2.1343 2.8164 2.8164 4.2390 4.2390 6.0972 5.3319 5.3319
C2 1.5207 1.5457 2.5830 3.9654 2.4590 2.2349 1.1115 1.1115 2.1752 2.1752 2.8114 2.8114 4.7813 4.2888 4.2888
C3 2.5833 1.5457 1.5516 2.5830 2.9083 3.5797 2.2046 2.2046 1.1058 1.1058 2.1852 2.1852 3.5436 2.8494 2.8494
C4 3.9589 2.5830 1.5516 1.5489 4.4467 4.8140 2.8387 2.8387 2.1887 2.1887 1.1081 1.1081 2.2047 2.2020 2.2020
C5 5.1661 3.9654 2.5830 1.5489 5.3689 6.1364 4.2842 4.2842 2.8156 2.8156 2.1840 2.1840 1.1036 1.1047 1.1047
O6 1.2494 2.4590 2.9083 4.4467 5.3689 2.0543 3.1590 3.1590 2.8376 2.8376 4.8713 4.8713 6.4044 5.3803 5.3803
H7 1.1186 2.2349 3.5797 4.8140 6.1364 2.0543 2.5189 2.5189 3.8576 3.8576 4.9649 4.9649 7.0036 6.3466 6.3466
H8 2.1343 1.1115 2.2046 2.8387 4.2842 3.1590 2.5189 1.7589 3.1080 2.5606 2.6131 3.1536 4.9684 4.8454 4.5102
H9 2.1343 1.1115 2.2046 2.8387 4.2842 3.1590 2.5189 1.7589 2.5606 3.1080 3.1536 2.6131 4.9684 4.5102 4.8454
H10 2.8164 2.1752 1.1058 2.1887 2.8156 2.8376 3.8576 3.1080 2.5606 1.7640 3.0997 2.5461 3.8301 2.6334 3.1749
H11 2.8164 2.1752 1.1058 2.1887 2.8156 2.8376 3.8576 2.5606 3.1080 1.7640 2.5461 3.0997 3.8301 3.1749 2.6334
H12 4.2390 2.8114 2.1852 1.1081 2.1840 4.8713 4.9649 2.6131 3.1536 3.0997 2.5461 1.7721 2.5277 3.1090 2.5507
H13 4.2390 2.8114 2.1852 1.1081 2.1840 4.8713 4.9649 3.1536 2.6131 2.5461 3.0997 1.7721 2.5277 2.5507 3.1090
H14 6.0972 4.7813 3.5436 2.2047 1.1036 6.4044 7.0036 4.9684 4.9684 3.8301 3.8301 2.5277 2.5277 1.7843 1.7843
H15 5.3319 4.2888 2.8494 2.2020 1.1047 5.3803 6.3466 4.8454 4.5102 2.6334 3.1749 3.1090 2.5507 1.7843 1.7830
H16 5.3319 4.2888 2.8494 2.2020 1.1047 5.3803 6.3466 4.5102 4.8454 3.1749 2.6334 2.5507 3.1090 1.7843 1.7830
Maximum atom distance is 7.0036Å 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 114.804 C2 C1 O6 124.883
C2 C3 C4 113.014 C3 C4 C5 112.833
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.342 C1 C2 H9 107.342
C2 C1 H7 114.875 C2 C3 H10 109.120
C2 C3 H11 109.120 C3 C2 H8 111.080
C3 C2 H9 111.080 C3 C4 H12 109.352
C3 C4 H13 109.352 C4 C3 H10 109.761
C4 C3 H11 109.761 C4 C5 H14 111.330
C4 C5 H15 111.058 C4 C5 H16 111.058
C5 C4 H12 109.448 C5 C4 H13 109.448
O6 C1 H7 120.242 H8 C2 H9 104.598
H10 C3 H11 105.807 H12 C4 H13 106.189
H14 C5 H15 107.806 H14 C5 H16 107.806
H15 C5 H16 107.615

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