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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

wB97X-D/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8423 -2.0510 0.0000   -1.3774 1.7375 0.0000
C2 -0.3454 -1.1280 0.0000   -1.1529 0.2501 0.0000
C3 0.0000 0.3543 0.0000   0.3091 -0.1732 0.0000
C4 -1.2368 1.2480 0.0000   0.4840 -1.6891 0.0000
C5 -0.8874 2.7323 0.0000   1.9496 -2.1099 0.0000
O6 1.9902 -1.6931 0.0000   -0.5040 2.5639 0.0000
H7 0.6033 -3.1338 0.0000   -2.4388 2.0583 0.0000
H8 -0.9573 -1.3945 0.8708   -1.6845 -0.1533 0.8708
H9 -0.9573 -1.3945 -0.8708   -1.6845 -0.1533 -0.8708
H10 0.6191 0.5793 -0.8721   0.8080 0.2568 -0.8721
H11 0.6191 0.5793 0.8721   0.8080 0.2568 0.8721
H12 -1.8515 1.0169 0.8762   -0.0180 -2.1123 0.8762
H13 -1.8515 1.0169 -0.8762   -0.0180 -2.1123 -0.8762
H14 -1.7846 3.3538 0.0000   2.0533 -3.1964 0.0000
H15 -0.2982 2.9940 -0.8819   2.4660 -1.7239 -0.8819
H16 -0.2982 2.9940 0.8819   2.4660 -1.7239 0.8819
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5042 2.5485 3.8995 5.0864 1.2025 1.1088 2.1042 2.1042 2.7801 2.7801 4.1757 4.1757 6.0094 5.2470 5.2470
C2 1.5042 1.5220 2.5377 3.8981 2.4030 2.2188 1.0971 1.0971 2.1461 2.1461 2.7635 2.7635 4.7072 4.2156 4.2156
C3 2.5485 1.5220 1.5259 2.5381 2.8554 3.5399 2.1755 2.1755 1.0929 1.0929 2.1529 2.1529 3.4902 2.7991 2.7991
C4 3.8995 2.5377 1.5259 1.5248 4.3663 4.7525 2.7963 2.7963 2.1569 2.1569 1.0949 1.0949 2.1759 2.1696 2.1696
C5 5.0864 3.8981 2.5381 1.5248 5.2787 6.0525 4.2182 4.2182 2.7686 2.7686 2.1539 2.1539 1.0914 1.0925 1.0925
O6 1.2025 2.4030 2.8554 4.3663 5.2787 1.9997 3.0879 3.0879 2.7937 2.7937 4.7824 4.7824 6.3025 5.2900 5.2900
H7 1.1088 2.2188 3.5399 4.7525 6.0525 1.9997 2.4937 2.4937 3.8142 3.8142 4.9012 4.9012 6.9131 6.2562 6.2562
H8 2.1042 1.0971 2.1755 2.7963 4.2182 3.0879 2.4937 1.7415 3.0690 2.5260 2.5719 3.1091 4.8979 4.7713 4.4378
H9 2.1042 1.0971 2.1755 2.7963 4.2182 3.0879 2.4937 1.7415 2.5260 3.0690 3.1091 2.5719 4.8979 4.4378 4.7713
H10 2.7801 2.1461 1.0929 2.1569 2.7686 2.7937 3.8142 3.0690 2.5260 1.7443 3.0581 2.5090 3.7731 2.5831 3.1224
H11 2.7801 2.1461 1.0929 2.1569 2.7686 2.7937 3.8142 2.5260 3.0690 1.7443 2.5090 3.0581 3.7731 3.1224 2.5831
H12 4.1757 2.7635 2.1529 1.0949 2.1539 4.7824 4.9012 2.5719 3.1091 3.0581 2.5090 1.7523 2.4967 3.0680 2.5143
H13 4.1757 2.7635 2.1529 1.0949 2.1539 4.7824 4.9012 3.1091 2.5719 2.5090 3.0581 1.7523 2.4967 2.5143 3.0680
H14 6.0094 4.7072 3.4902 2.1759 1.0914 6.3025 6.9131 4.8979 4.8979 3.7731 3.7731 2.4967 2.4967 1.7653 1.7653
H15 5.2470 4.2156 2.7991 2.1696 1.0925 5.2900 6.2562 4.7713 4.4378 2.5831 3.1224 3.0680 2.5143 1.7653 1.7639
H16 5.2470 4.2156 2.7991 2.1696 1.0925 5.2900 6.2562 4.4378 4.7713 3.1224 2.5831 2.5143 3.0680 1.7653 1.7639
Maximum atom distance is 6.9131Å 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 114.736 C2 C1 O6 124.832
C2 C3 C4 112.733 C3 C4 C5 112.603
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 106.935 C1 C2 H9 106.935
C2 C1 H7 115.407 C2 C3 H10 109.210
C2 C3 H11 109.210 C3 C2 H8 111.293
C3 C2 H9 111.293 C3 C4 H12 109.355
C3 C4 H13 109.355 C4 C3 H10 109.789
C4 C3 H11 109.789 C4 C5 H14 111.470
C4 C5 H15 110.906 C4 C5 H16 110.906
C5 C4 H12 109.516 C5 C4 H13 109.516
O6 C1 H7 119.761 H8 C2 H9 105.066
H10 C3 H11 105.877 H12 C4 H13 106.299
H14 C5 H15 107.868 H14 C5 H16 107.868
H15 C5 H16 107.664

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