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Geometry for C5H10O (2-methylbutyraldehyde) 1A C1

1910171554
InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m1/s1 INChIKey=BYGQBDHUGHBGMD-RXMQYKEDSA-N

PBEPBE/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.4116 -0.7287 0.1994   1.4032 -0.7440 0.2020
C2 -0.0677 0.0750 0.3967   0.0702 0.0786 0.3955
C3 1.0956 -0.6799 -0.3394   -1.1053 -0.6699 -0.3275
C4 2.5087 -0.1528 0.0403   -2.5103 -0.1210 0.0518
C5 -0.2307 1.5527 -0.0613   0.2498 1.5489 -0.0796
O6 -2.4957 -0.2448 -0.2173   2.4915 -0.2784 -0.2243
H7 -1.2963 -1.8263 0.4795   1.2753 -1.8369 0.4949
H8 0.1514 0.0502 1.4905   -0.1447 0.0687 1.4904
H9 1.0313 -1.7591 -0.0847   -1.0535 -1.7468 -0.0610
H10 0.9484 -0.5911 -1.4358   -0.9615 -0.5952 -1.4254
H11 3.2885 -0.7421 -0.4779   -3.2994 -0.7062 -0.4567
H12 2.6295 0.9073 -0.2490   -2.6190 0.9373 -0.2488
H13 2.6771 -0.2371 1.1304   -2.6753 -0.1910 1.1434
H14 -0.3917 1.6026 -1.1543   0.4070 1.5847 -1.1737
H15 -1.1062 2.0103 0.4360   1.1330 2.0011 0.4091
H16 0.6674 2.1460 0.1898   -0.6398 2.1562 0.1684
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 O6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5783 2.5649 3.9656 2.5821 1.2582 1.1386 2.1717 2.6665 2.8744 4.7487 4.3827 4.2221 2.8823 2.7661 3.5477
C2 1.5783 1.5700 2.6109 1.5556 2.5248 2.2652 1.1159 2.1916 2.1986 3.5632 2.8955 2.8583 2.2009 2.1967 2.2073
C3 2.5649 1.5700 1.5553 2.6117 3.6196 2.7759 2.1848 1.1107 1.1098 2.1982 2.2092 2.2041 2.8436 3.5618 2.9068
C4 3.9656 2.6109 1.5553 3.2286 5.0119 4.1799 2.7752 2.1859 2.1922 1.1063 1.1055 1.1062 3.5946 4.2313 2.9492
C5 2.5821 1.5556 2.6117 3.2286 2.8957 3.5840 2.1936 3.5441 2.8063 4.2220 2.9381 3.6165 1.1059 1.1060 1.1054
O6 1.2582 2.5248 3.6196 5.0119 2.8957 2.1036 3.1639 3.8406 3.6696 5.8114 5.2531 5.3455 2.9526 2.7281 3.9858
H7 1.1386 2.2652 2.7759 4.1799 3.5840 2.1036 2.5766 2.3960 3.1989 4.8075 4.8389 4.3286 3.9045 3.8416 4.4406
H8 2.1717 1.1159 2.1848 2.7752 2.1936 3.1639 2.5766 2.5551 3.1000 3.7874 3.1467 2.5674 3.1145 2.5565 2.5201
H9 2.6665 2.1916 1.1107 2.1859 3.5441 3.8406 2.3960 2.5551 1.7879 2.5067 3.1130 2.5498 3.8039 4.3644 3.9316
H10 2.8744 2.1986 1.1098 2.1922 2.8063 3.6696 3.1989 3.1000 1.7879 2.5331 2.5456 3.1144 2.5861 3.8069 3.1959
H11 4.7487 3.5632 2.1982 1.1063 4.2220 5.8114 4.8075 3.7874 2.5067 2.5331 1.7909 1.7932 4.4158 5.2655 3.9570
H12 4.3827 2.8955 2.2092 1.1055 2.9381 5.2531 4.8389 3.1467 3.1130 2.5456 1.7909 1.7929 3.2296 3.9549 2.3615
H13 4.2221 2.8583 2.2041 1.1062 3.6165 5.3455 4.3286 2.5674 2.5498 3.1144 1.7932 1.7929 4.2452 4.4550 3.2562
H14 2.8823 2.2009 2.8436 3.5946 1.1059 2.9526 3.9045 3.1145 3.8039 2.5861 4.4158 3.2296 4.2452 1.7904 1.7954
H15 2.7661 2.1967 3.5618 4.2313 1.1060 2.7281 3.8416 2.5565 4.3644 3.8069 5.2655 3.9549 4.4550 1.7904 1.7957
H16 3.5477 2.2073 2.9068 2.9492 1.1054 3.9858 4.4406 2.5201 3.9316 3.1959 3.9570 2.3615 3.2562 1.7954 1.7957
Maximum atom distance is 5.8114Å between atoms O6 and H11.
picture of 2-methylbutyraldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 109.114 C1 C2 C5 110.957
C2 C1 O6 125.394 C2 C3 C4 113.314
C3 C2 C5 113.354
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 106.159 C2 C1 H7 111.957
C2 C3 H9 108.469 C2 C3 H10 109.054
C2 C5 H14 110.436 C2 C5 H15 110.101
C2 C5 H16 110.968 C3 C2 H8 107.666
C3 C4 H11 110.215 C3 C4 H12 111.120
C3 C4 H13 110.676 C4 C3 H9 109.015
C4 C3 H10 109.549 C5 C2 H8 109.289
O6 C1 H7 122.649 H9 C3 H10 107.258
H11 C4 H12 108.136 H11 C4 H13 108.283
H12 C4 H13 108.316 H14 C5 H15 108.087
H14 C5 H16 108.576 H15 C5 H16 108.596

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