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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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 |
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Maximum atom distance is 5.8114Å
between atoms O6 and H11.
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 |
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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.