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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=FULL/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8066 -2.1250 0.0000   -1.4831 1.7225 0.0000
C2 -0.4224 -1.1529 0.0000   -1.2148 0.1786 0.0000
C3 0.0000 0.3499 0.0000   0.3075 -0.1669 0.0000
C4 -1.2336 1.3101 0.0000   0.5631 -1.7091 0.0000
C5 -0.8111 2.8108 0.0000   2.0837 -2.0534 0.0000
O6 2.0135 -1.7574 0.0000   -0.5844 2.6079 0.0000
H7 0.5187 -3.2128 0.0000   -2.5765 1.9882 0.0000
H8 -1.0429 -1.3780 0.8897   -1.7085 -0.2594 0.8897
H9 -1.0429 -1.3780 -0.8897   -1.7085 -0.2594 -0.8897
H10 0.6263 0.5524 -0.8895   0.7843 0.2870 -0.8895
H11 0.6263 0.5524 0.8895   0.7843 0.2870 0.8895
H12 -1.8575 1.1041 0.8907   0.0846 -2.1592 0.8907
H13 -1.8575 1.1041 -0.8907   0.0846 -2.1592 -0.8907
H14 -1.6992 3.4656 0.0000   2.2357 -3.1463 0.0000
H15 -0.2081 3.0463 -0.8935   2.5782 -1.6358 -0.8935
H16 -0.2081 3.0463 0.8935   2.5782 -1.6358 0.8935
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5671 2.6030 3.9953 5.1942 1.2616 1.1253 2.1841 2.1841 2.8271 2.8271 4.2800 4.2800 6.1265 5.3452 5.3452
C2 1.5671 1.5610 2.5931 3.9827 2.5098 2.2648 1.1078 1.1078 2.1907 2.1907 2.8190 2.8190 4.7917 4.2986 4.2986
C3 2.6030 1.5610 1.5633 2.5911 2.9145 3.6003 2.2056 2.2056 1.1066 1.1066 2.1937 2.1937 3.5489 2.8482 2.8482
C4 3.9953 2.5931 1.5633 1.5591 4.4669 4.8505 2.8379 2.8379 2.1965 2.1965 1.1067 1.1067 2.2052 2.2055 2.2055
C5 5.1942 3.9827 2.5911 1.5591 5.3709 6.1687 4.2885 4.2885 2.8209 2.8209 2.1911 2.1911 1.1034 1.1033 1.1033
O6 1.2616 2.5098 2.9145 4.4669 5.3709 2.0863 3.2057 3.2057 2.8374 2.8374 4.8955 4.8955 6.4081 5.3674 5.3674
H7 1.1253 2.2648 3.6003 4.8505 6.1687 2.0863 2.5685 2.5685 3.8704 3.8704 5.0076 5.0076 7.0371 6.3642 6.3642
H8 2.1841 1.1078 2.2056 2.8379 4.2885 3.2057 2.5685 1.7794 3.1110 2.5520 2.6124 3.1613 4.9681 4.8426 4.5023
H9 2.1841 1.1078 2.2056 2.8379 4.2885 3.2057 2.5685 1.7794 2.5520 3.1110 3.1613 2.6124 4.9681 4.5023 4.8426
H10 2.8271 2.1907 1.1066 2.1965 2.8209 2.8374 3.8704 3.1110 2.5520 1.7790 3.1052 2.5443 3.8322 2.6297 3.1772
H11 2.8271 2.1907 1.1066 2.1965 2.8209 2.8374 3.8704 2.5520 3.1110 1.7790 2.5443 3.1052 3.8322 3.1772 2.6297
H12 4.2800 2.8190 2.1937 1.1067 2.1911 4.8955 5.0076 2.6124 3.1613 3.1052 2.5443 1.7813 2.5288 3.1105 2.5480
H13 4.2800 2.8190 2.1937 1.1067 2.1911 4.8955 5.0076 3.1613 2.6124 2.5443 3.1052 1.7813 2.5288 2.5480 3.1105
H14 6.1265 4.7917 3.5489 2.2052 1.1034 6.4081 7.0371 4.9681 4.9681 3.8322 3.8322 2.5288 2.5288 1.7882 1.7882
H15 5.3452 4.2986 2.8482 2.2055 1.1033 5.3674 6.3642 4.8426 4.5023 2.6297 3.1772 3.1105 2.5480 1.7882 1.7871
H16 5.3452 4.2986 2.8482 2.2055 1.1033 5.3674 6.3642 4.5023 4.8426 3.1772 2.6297 2.5480 3.1105 1.7882 1.7871
Maximum atom distance is 7.0371Å 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 112.640 C2 C1 O6 124.715
C2 C3 C4 112.195 C3 C4 C5 112.171
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.255 C1 C2 H9 108.255
C2 C1 H7 113.517 C2 C3 H10 109.234
C2 C3 H11 109.234 C3 C2 H8 110.312
C3 C2 H9 110.312 C3 C4 H12 109.300
C3 C4 H13 109.300 C4 C3 H10 109.523
C4 C3 H11 109.523 C4 C5 H14 110.674
C4 C5 H15 110.704 C4 C5 H16 110.704
C5 C4 H12 109.383 C5 C4 H13 109.383
O6 C1 H7 121.769 H8 C2 H9 106.864
H10 C3 H11 106.994 H12 C4 H13 107.175
H14 C5 H15 108.251 H14 C5 H16 108.251
H15 C5 H16 108.161

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