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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

B1B95/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8260 -2.0544 0.0000   -1.4155 1.7027 0.0000
C2 -0.3543 -1.1269 0.0000   -1.1600 0.2235 0.0000
C3 0.0000 0.3503 0.0000   0.3083 -0.1664 0.0000
C4 -1.2269 1.2555 0.0000   0.5220 -1.6760 0.0000
C5 -0.8678 2.7358 0.0000   1.9953 -2.0631 0.0000
O6 1.9825 -1.6985 0.0000   -0.5530 2.5513 0.0000
H7 0.5776 -3.1379 0.0000   -2.4870 1.9987 0.0000
H8 -0.9722 -1.3948 0.8695   -1.6892 -0.1931 0.8695
H9 -0.9722 -1.3948 -0.8695   -1.6892 -0.1931 -0.8695
H10 0.6255 0.5682 -0.8723   0.7971 0.2806 -0.8723
H11 0.6255 0.5682 0.8723   0.7971 0.2806 0.8723
H12 -1.8466 1.0284 0.8763   0.0279 -2.1135 0.8763
H13 -1.8466 1.0284 -0.8763   0.0279 -2.1135 -0.8763
H14 -1.7612 3.3655 0.0000   2.1251 -3.1484 0.0000
H15 -0.2760 2.9976 -0.8822   2.5068 -1.6667 -0.8822
H16 -0.2760 2.9976 0.8822   2.5068 -1.6667 0.8822
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5011 2.5426 3.8949 5.0809 1.2100 1.1116 2.1036 2.1036 2.7711 2.7711 4.1731 4.1731 6.0058 5.2456 5.2456
C2 1.5011 1.5191 2.5372 3.8967 2.4057 2.2164 1.0998 1.0998 2.1434 2.1434 2.7641 2.7641 4.7076 4.2186 4.2186
C3 2.5426 1.5191 1.5247 2.5385 2.8509 3.5357 2.1786 2.1786 1.0953 1.0953 2.1536 2.1536 3.4919 2.8041 2.8041
C4 3.8949 2.5372 1.5247 1.5233 4.3619 4.7495 2.8008 2.8008 2.1598 2.1598 1.0971 1.0971 2.1766 2.1721 2.1721
C5 5.0809 3.8967 2.5385 1.5233 5.2714 6.0489 4.2224 4.2224 2.7730 2.7730 2.1544 2.1544 1.0930 1.0941 1.0941
O6 1.2100 2.4057 2.8509 4.3619 5.2714 2.0114 3.0949 3.0949 2.7821 2.7821 4.7818 4.7818 6.2976 5.2851 5.2851
H7 1.1116 2.2164 3.5357 4.7495 6.0489 2.0114 2.4893 2.4893 3.8076 3.8076 4.8992 4.8992 6.9111 6.2571 6.2571
H8 2.1036 1.0998 2.1786 2.8008 4.2224 3.0949 2.4893 1.7390 3.0724 2.5310 2.5761 3.1119 4.9029 4.7798 4.4473
H9 2.1036 1.0998 2.1786 2.8008 4.2224 3.0949 2.4893 1.7390 2.5310 3.0724 3.1119 2.5761 4.9029 4.4473 4.7798
H10 2.7711 2.1434 1.0953 2.1598 2.7730 2.7821 3.8076 3.0724 2.5310 1.7445 3.0628 2.5146 3.7792 2.5913 3.1294
H11 2.7711 2.1434 1.0953 2.1598 2.7730 2.7821 3.8076 2.5310 3.0724 1.7445 2.5146 3.0628 3.7792 3.1294 2.5913
H12 4.1731 2.7641 2.1536 1.0971 2.1544 4.7818 4.8992 2.5761 3.1119 3.0628 2.5146 1.7526 2.4975 3.0720 2.5189
H13 4.1731 2.7641 2.1536 1.0971 2.1544 4.7818 4.8992 3.1119 2.5761 2.5146 3.0628 1.7526 2.4975 2.5189 3.0720
H14 6.0058 4.7076 3.4919 2.1766 1.0930 6.2976 6.9111 4.9029 4.9029 3.7792 3.7792 2.4975 2.4975 1.7663 1.7663
H15 5.2456 4.2186 2.8041 2.1721 1.0941 5.2851 6.2571 4.7798 4.4473 2.5913 3.1294 3.0720 2.5189 1.7663 1.7644
H16 5.2456 4.2186 2.8041 2.1721 1.0941 5.2851 6.2571 4.4473 4.7798 3.1294 2.5913 2.5189 3.0720 1.7663 1.7644
Maximum atom distance is 6.9111Å 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 114.675 C2 C1 O6 124.732
C2 C3 C4 112.932 C3 C4 C5 112.782
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 106.936 C1 C2 H9 106.936
C2 C1 H7 115.245 C2 C3 H10 109.065
C2 C3 H11 109.065 C3 C2 H8 111.582
C3 C2 H9 111.582 C3 C4 H12 109.372
C3 C4 H13 109.372 C4 C3 H10 109.967
C4 C3 H11 109.967 C4 C5 H14 111.539
C4 C5 H15 111.104 C4 C5 H16 111.104
C5 C4 H12 109.531 C5 C4 H13 109.531
O6 C1 H7 120.023 H8 C2 H9 104.481
H10 C3 H11 105.575 H12 C4 H13 106.028
H14 C5 H15 107.716 H14 C5 H16 107.716
H15 C5 H16 107.475

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