return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8555 -2.0949 0.0000   -1.4102 1.7698 0.0000
C2 -0.3587 -1.1551 0.0000   -1.1831 0.2512 0.0000
C3 0.0000 0.3596 0.0000   0.3137 -0.1756 0.0000
C4 -1.2736 1.2614 0.0000   0.4786 -1.7274 0.0000
C5 -0.9181 2.7815 0.0000   1.9787 -2.1597 0.0000
O6 2.0639 -1.7036 0.0000   -0.4785 2.6331 0.0000
H7 0.6252 -3.1842 0.0000   -2.4732 2.1008 0.0000
H8 -0.9773 -1.4068 0.8879   -1.7050 -0.1657 0.8879
H9 -0.9773 -1.4068 -0.8879   -1.7050 -0.1657 -0.8879
H10 0.6194 0.5892 -0.8888   0.8167 0.2527 -0.8888
H11 0.6194 0.5892 0.8888   0.8167 0.2527 0.8888
H12 -1.8880 1.0244 0.8925   -0.0283 -2.1478 0.8925
H13 -1.8880 1.0244 -0.8925   -0.0283 -2.1478 -0.8925
H14 -1.8309 3.4048 0.0000   2.0768 -3.2606 0.0000
H15 -0.3225 3.0404 -0.8949   2.4955 -1.7664 -0.8949
H16 -0.3225 3.0404 0.8949   2.4955 -1.7664 0.8949
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5354 2.5993 3.9747 5.1890 1.2702 1.1133 2.1497 2.1497 2.8373 2.8373 4.2489 4.2489 6.1208 5.3442 5.3442
C2 1.5354 1.5566 2.5839 3.9762 2.4839 2.2550 1.1111 1.1111 2.1884 2.1884 2.8081 2.8081 4.7917 4.2901 4.2901
C3 2.5993 1.5566 1.5606 2.5901 2.9183 3.5985 2.2054 2.2054 1.1074 1.1074 2.1916 2.1916 3.5532 2.8446 2.8446
C4 3.9747 2.5839 1.5606 1.5611 4.4643 4.8341 2.8276 2.8276 2.1967 2.1967 1.1091 1.1091 2.2147 2.2069 2.2069
C5 5.1890 3.9762 2.5901 1.5611 5.3860 6.1621 4.2818 4.2818 2.8214 2.8214 2.1965 2.1965 1.1053 1.1057 1.1057
O6 1.2702 2.4839 2.9183 4.4643 5.3860 2.0645 3.1821 3.1821 2.8519 2.8519 4.8843 4.8843 6.4238 5.3853 5.3853
H7 1.1133 2.2550 3.5985 4.8341 6.1621 2.0645 2.5525 2.5525 3.8766 3.8766 4.9824 4.9824 7.0318 6.3596 6.3596
H8 2.1497 1.1111 2.2054 2.8276 4.2818 3.1821 2.5525 1.7758 3.1129 2.5561 2.5962 3.1480 4.9668 4.8358 4.4952
H9 2.1497 1.1111 2.2054 2.8276 4.2818 3.1821 2.5525 1.7758 2.5561 3.1129 3.1480 2.5962 4.9668 4.4952 4.8358
H10 2.8373 2.1884 1.1074 2.1967 2.8214 2.8519 3.8766 3.1129 2.5561 1.7776 3.1063 2.5449 3.8369 2.6260 3.1745
H11 2.8373 2.1884 1.1074 2.1967 2.8214 2.8519 3.8766 2.5561 3.1129 1.7776 2.5449 3.1063 3.8369 3.1745 2.6260
H12 4.2489 2.8081 2.1916 1.1091 2.1965 4.8843 4.9824 2.5962 3.1480 3.1063 2.5449 1.7849 2.5428 3.1160 2.5525
H13 4.2489 2.8081 2.1916 1.1091 2.1965 4.8843 4.9824 3.1480 2.5962 2.5449 3.1063 1.7849 2.5428 2.5525 3.1160
H14 6.1208 4.7917 3.5532 2.2147 1.1053 6.4238 7.0318 4.9668 4.9668 3.8369 3.8369 2.5428 2.5428 1.7913 1.7913
H15 5.3442 4.2901 2.8446 2.2069 1.1057 5.3853 6.3596 4.8358 4.4952 2.6260 3.1745 3.1160 2.5525 1.7913 1.7898
H16 5.3442 4.2901 2.8446 2.2069 1.1057 5.3853 6.3596 4.4952 4.8358 3.1745 2.6260 2.5525 3.1160 1.7913 1.7898
Maximum atom distance is 7.0318Å 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 114.419 C2 C1 O6 124.316
C2 C3 C4 111.980 C3 C4 C5 112.140
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 107.557 C1 C2 H9 107.557
C2 C1 H7 115.800 C2 C3 H10 109.309
C2 C3 H11 109.309 C3 C2 H8 110.412
C3 C2 H9 110.412 C3 C4 H12 109.184
C3 C4 H13 109.184 C4 C3 H10 109.674
C4 C3 H11 109.674 C4 C5 H14 111.166
C4 C5 H15 110.528 C4 C5 H16 110.528
C5 C4 H12 109.524 C5 C4 H13 109.524
O6 C1 H7 119.884 H8 C2 H9 106.096
H10 C3 H11 106.755 H12 C4 H13 107.156
H14 C5 H15 108.229 H14 C5 H16 108.229
H15 C5 H16 108.059

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