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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

B3LYP/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8261 -2.0986 0.0000   -1.4296 1.7444 0.0000
C2 -0.3751 -1.1480 0.0000   -1.1852 0.2322 0.0000
C3 0.0000 0.3575 0.0000   0.3122 -0.1743 0.0000
C4 -1.2524 1.2820 0.0000   0.5088 -1.7185 0.0000
C5 -0.8672 2.7893 0.0000   2.0125 -2.1170 0.0000
O6 2.0274 -1.7361 0.0000   -0.5273 2.6166 0.0000
H7 0.5794 -3.1886 0.0000   -2.5015 2.0604 0.0000
H8 -0.9981 -1.4044 0.8819   -1.7128 -0.1868 0.8819
H9 -0.9981 -1.4044 -0.8819   -1.7128 -0.1868 -0.8819
H10 0.6283 0.5765 -0.8821   0.8097 0.2675 -0.8821
H11 0.6283 0.5765 0.8821   0.8097 0.2675 0.8821
H12 -1.8764 1.0598 0.8879   0.0105 -2.1550 0.8879
H13 -1.8764 1.0598 -0.8879   0.0105 -2.1550 -0.8879
H14 -1.7634 3.4349 0.0000   2.1393 -3.2143 0.0000
H15 -0.2658 3.0423 -0.8923   2.5267 -1.7153 -0.8923
H16 -0.2658 3.0423 0.8923   2.5267 -1.7153 0.8923
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5318 2.5913 3.9684 5.1728 1.2549 1.1176 2.1418 2.1418 2.8237 2.8237 4.2506 4.2506 6.1094 5.3308 5.3308
C2 1.5318 1.5515 2.5835 3.9679 2.4734 2.2528 1.1098 1.1098 2.1815 2.1815 2.8137 2.8137 4.7886 4.2856 4.2856
C3 2.5913 1.5515 1.5566 2.5817 2.9144 3.5931 2.2087 2.2087 1.1049 1.1049 2.1914 2.1914 3.5468 2.8416 2.8416
C4 3.9684 2.5835 1.5566 1.5557 4.4571 4.8313 2.8389 2.8389 2.1938 2.1938 1.1078 1.1078 2.2127 2.2064 2.2064
C5 5.1728 3.9679 2.5817 1.5557 5.3719 6.1504 4.2874 4.2874 2.8127 2.8127 2.1904 2.1904 1.1046 1.1054 1.1054
O6 1.2549 2.4734 2.9144 4.4571 5.3719 2.0510 3.1689 3.1689 2.8432 2.8432 4.8832 4.8832 6.4117 5.3748 5.3748
H7 1.1176 2.2528 3.5931 4.8313 6.1504 2.0510 2.5396 2.5396 3.8673 3.8673 4.9868 4.9868 7.0256 6.3509 6.3509
H8 2.1418 1.1098 2.2087 2.8389 4.2874 3.1689 2.5396 1.7639 3.1114 2.5630 2.6160 3.1584 4.9782 4.8433 4.5066
H9 2.1418 1.1098 2.2087 2.8389 4.2874 3.1689 2.5396 1.7639 2.5630 3.1114 3.1584 2.6160 4.9782 4.5066 4.8433
H10 2.8237 2.1815 1.1049 2.1938 2.8127 2.8432 3.8673 3.1114 2.5630 1.7643 3.1049 2.5509 3.8300 2.6229 3.1668
H11 2.8237 2.1815 1.1049 2.1938 2.8127 2.8432 3.8673 2.5630 3.1114 1.7643 2.5509 3.1049 3.8300 3.1668 2.6229
H12 4.2506 2.8137 2.1914 1.1078 2.1904 4.8832 4.9868 2.6160 3.1584 3.1049 2.5509 1.7758 2.5382 3.1134 2.5543
H13 4.2506 2.8137 2.1914 1.1078 2.1904 4.8832 4.9868 3.1584 2.6160 2.5509 3.1049 1.7758 2.5382 2.5543 3.1134
H14 6.1094 4.7886 3.5468 2.2127 1.1046 6.4117 7.0256 4.9782 4.9782 3.8300 3.8300 2.5382 2.5382 1.7870 1.7870
H15 5.3308 4.2856 2.8416 2.2064 1.1054 5.3748 6.3509 4.8433 4.5066 2.6229 3.1668 3.1134 2.5543 1.7870 1.7847
H16 5.3308 4.2856 2.8416 2.2064 1.1054 5.3748 6.3509 4.5066 4.8433 3.1668 2.6229 2.5543 3.1134 1.7870 1.7847
Maximum atom distance is 7.0256Å 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 114.370 C2 C1 O6 124.849
C2 C3 C4 112.446 C3 C4 C5 112.099
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.269 C1 C2 H9 107.269
C2 C1 H7 115.607 C2 C3 H10 109.253
C2 C3 H11 109.253 C3 C2 H8 111.091
C3 C2 H9 111.091 C3 C4 H12 109.517
C3 C4 H13 109.517 C4 C3 H10 109.865
C4 C3 H11 109.865 C4 C5 H14 111.435
C4 C5 H15 110.883 C4 C5 H16 110.883
C5 C4 H12 109.501 C5 C4 H13 109.501
O6 C1 H7 119.544 H8 C2 H9 105.246
H10 C3 H11 105.947 H12 C4 H13 106.550
H14 C5 H15 107.916 H14 C5 H16 107.916
H15 C5 H16 107.652

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