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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

MP2/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8108 -2.0894 0.0000   -1.4915 1.6729 0.0000
C2 -0.3812 -1.1489 0.0000   -1.1965 0.1835 0.0000
C3 0.0000 0.3457 0.0000   0.3078 -0.1573 0.0000
C4 -1.2354 1.2760 0.0000   0.5739 -1.6808 0.0000
C5 -0.8526 2.7734 0.0000   2.0815 -2.0214 0.0000
O6 2.0128 -1.7094 0.0000   -0.6061 2.5702 0.0000
H7 0.5768 -3.1711 0.0000   -2.5611 1.9568 0.0000
H8 -1.0045 -1.3897 0.8805   -1.6946 -0.2620 0.8805
H9 -1.0045 -1.3897 -0.8805   -1.6946 -0.2620 -0.8805
H10 0.6257 0.5611 -0.8805   0.7844 0.3018 -0.8805
H11 0.6257 0.5611 0.8805   0.7844 0.3018 0.8805
H12 -1.8568 1.0540 0.8839   0.0935 -2.1331 0.8839
H13 -1.8568 1.0540 -0.8839   0.0935 -2.1331 -0.8839
H14 -1.7466 3.4124 0.0000   2.2436 -3.1083 0.0000
H15 -0.2554 3.0213 -0.8895   2.5740 -1.6024 -0.8895
H16 -0.2554 3.0213 0.8895   2.5740 -1.6024 0.8895
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5183 2.5665 3.9386 5.1394 1.2606 1.1067 2.1355 2.1355 2.7990 2.7990 4.2164 4.2164 6.0671 5.2959 5.2959
C2 1.5183 1.5424 2.5710 3.9505 2.4587 2.2376 1.1054 1.1054 2.1710 2.1710 2.7949 2.7949 4.7613 4.2658 4.2658
C3 2.5665 1.5424 1.5465 2.5731 2.8766 3.5638 2.1900 2.1900 1.1014 1.1014 2.1750 2.1750 3.5292 2.8311 2.8311
C4 3.9386 2.5710 1.5465 1.5456 4.4118 4.8022 2.8168 2.8168 2.1794 2.1794 1.1030 1.1030 2.1967 2.1904 2.1904
C5 5.1394 3.9505 2.5731 1.5456 5.3203 6.1139 4.2579 4.2579 2.8026 2.8026 2.1785 2.1785 1.0989 1.0997 1.0997
O6 1.2606 2.4587 2.8766 4.4118 5.3203 2.0490 3.1594 3.1594 2.8026 2.8026 4.8365 4.8365 6.3535 5.3212 5.3212
H7 1.1067 2.2376 3.5638 4.8022 6.1139 2.0490 2.5396 2.5396 3.8350 3.8350 4.9553 4.9553 6.9815 6.3110 6.3110
H8 2.1355 1.1054 2.1900 2.8168 4.2579 3.1594 2.5396 1.7610 3.0926 2.5423 2.5881 3.1323 4.9382 4.8115 4.4741
H9 2.1355 1.1054 2.1900 2.8168 4.2579 3.1594 2.5396 1.7610 2.5423 3.0926 3.1323 2.5881 4.9382 4.4741 4.8115
H10 2.7990 2.1710 1.1014 2.1794 2.8026 2.8026 3.8350 3.0926 2.5423 1.7609 3.0852 2.5310 3.8122 2.6132 3.1562
H11 2.7990 2.1710 1.1014 2.1794 2.8026 2.8026 3.8350 2.5423 3.0926 1.7609 2.5310 3.0852 3.8122 3.1562 2.6132
H12 4.2164 2.7949 2.1750 1.1030 2.1785 4.8365 4.9553 2.5881 3.1323 3.0852 2.5310 1.7678 2.5210 3.0951 2.5367
H13 4.2164 2.7949 2.1750 1.1030 2.1785 4.8365 4.9553 3.1323 2.5881 2.5310 3.0852 1.7678 2.5210 2.5367 3.0951
H14 6.0671 4.7613 3.5292 2.1967 1.0989 6.3535 6.9815 4.9382 4.9382 3.8122 3.8122 2.5210 2.5210 1.7799 1.7799
H15 5.2959 4.2658 2.8311 2.1904 1.0997 5.3212 6.3110 4.8115 4.4741 2.6132 3.1562 3.0951 2.5367 1.7799 1.7789
H16 5.2959 4.2658 2.8311 2.1904 1.0997 5.3212 6.3110 4.4741 4.8115 3.1562 2.6132 2.5367 3.0951 1.7799 1.7789
Maximum atom distance is 6.9815Å 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 113.967 C2 C1 O6 124.184
C2 C3 C4 112.673 C3 C4 C5 112.638
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.927 C1 C2 H9 107.927
C2 C1 H7 116.070 C2 C3 H10 109.262
C2 C3 H11 109.262 C3 C2 H8 110.513
C3 C2 H9 110.513 C3 C4 H12 109.207
C3 C4 H13 109.207 C4 C3 H10 109.643
C4 C3 H11 109.643 C4 C5 H14 111.213
C4 C5 H15 110.666 C4 C5 H16 110.666
C5 C4 H12 109.543 C5 C4 H13 109.543
O6 C1 H7 119.746 H8 C2 H9 105.608
H10 C3 H11 106.145 H12 C4 H13 106.515
H14 C5 H15 108.105 H14 C5 H16 108.105
H15 C5 H16 107.969

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