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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
CBS-Q
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3784 |
-0.6968 |
0.2133 |
|
1.3711 |
-0.7106 |
0.2145 |
| C2 |
-0.0901 |
0.0796 |
0.3994 |
|
0.0932 |
0.0834 |
0.3979 |
| C3 |
1.0540 |
-0.6817 |
-0.3029 |
|
-1.0637 |
-0.6726 |
-0.2889 |
| C4 |
2.4524 |
-0.1446 |
0.0131 |
|
-2.4539 |
-0.1150 |
0.0280 |
| C5 |
-0.2439 |
1.5323 |
-0.0522 |
|
0.2619 |
1.5285 |
-0.0723 |
| O6 |
-2.3772 |
-0.2643 |
-0.2537 |
|
2.3725 |
-0.2959 |
-0.2632 |
| H7 |
-1.3367 |
-1.7453 |
0.5452 |
|
1.3187 |
-1.7544 |
0.5594 |
| H8 |
0.1111 |
0.0531 |
1.4748 |
|
-0.1024 |
0.0724 |
1.4746 |
| H9 |
1.0115 |
-1.7317 |
-0.0113 |
|
-1.0322 |
-1.7195 |
0.0154 |
| H10 |
0.8878 |
-0.6565 |
-1.3803 |
|
-0.9032 |
-0.6626 |
-1.3674 |
| H11 |
3.2132 |
-0.7647 |
-0.4564 |
|
-3.2246 |
-0.7316 |
-0.4297 |
| H12 |
2.5897 |
0.8708 |
-0.3492 |
|
-2.5810 |
0.8976 |
-0.3459 |
| H13 |
2.6400 |
-0.1453 |
1.0860 |
|
-2.6355 |
-0.1003 |
1.1019 |
| H14 |
-0.4122 |
1.5885 |
-1.1251 |
|
0.4250 |
1.5696 |
-1.1467 |
| H15 |
-1.0939 |
1.9996 |
0.4360 |
|
1.1201 |
1.9914 |
0.4056 |
| H16 |
0.6432 |
2.1128 |
0.1860 |
|
-0.6168 |
2.1225 |
0.1635 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5157 |
2.4866 |
3.8756 |
2.5152 |
1.1844 |
1.1005 |
2.0910 |
2.6140 |
2.7708 |
4.6407 |
4.3035 |
4.1489 |
2.8191 |
2.7204 |
3.4614 |
| C2 |
1.5157 |
|
1.5433 |
2.5814 |
1.5290 |
2.4033 |
2.2149 |
1.0943 |
2.1594 |
2.1600 |
3.5153 |
2.8927 |
2.8240 |
2.1690 |
2.1668 |
2.1719 |
| C3 |
2.4866 |
1.5433 |
|
1.5310 |
2.5786 |
3.4568 |
2.7506 |
2.1422 |
1.0906 |
1.0904 |
2.1663 |
2.1843 |
2.1754 |
2.8248 |
3.5140 |
2.8665 |
| C4 |
3.8756 |
2.5814 |
1.5310 |
| 3.1759 |
4.8385 |
4.1476 |
2.7671 |
2.1438 |
2.1567 |
1.0880 |
1.0869 |
1.0892 |
3.5363 |
4.1656 |
2.8982 |
| C5 |
2.5152 |
1.5290 |
2.5786 |
3.1759 |
| 2.7963 |
3.5062 |
2.1554 |
3.4974 |
2.7992 |
4.1703 |
2.9249 |
3.5251 |
1.0875 |
1.0859 |
1.0865 |
| O6 |
1.1844 |
2.4033 |
3.4568 |
4.8385 |
2.7963 |
| 1.9784 |
3.0464 |
3.7008 |
3.4761 |
5.6165 |
5.0959 |
5.1944 |
2.8378 |
2.6922 |
3.8687 |
| H7 |
1.1005 |
2.2149 |
2.7506 |
4.1476 |
3.5062 |
1.9784 |
| 2.4889 |
2.4133 |
3.1371 |
4.7609 |
4.8022 |
4.3205 |
3.8417 |
3.7543 |
4.3513 |
| H8 |
2.0910 |
1.0943 |
2.1422 |
2.7671 |
2.1554 |
3.0464 |
2.4889 |
| 2.4909 |
3.0427 |
3.7445 |
3.1842 |
2.5662 |
3.0644 |
2.5139 |
2.4873 |
| H9 |
2.6140 |
2.1594 |
1.0906 |
2.1438 |
3.4974 |
3.7008 |
2.4133 |
2.4909 |
| 1.7452 |
2.4456 |
3.0624 |
2.5244 |
3.7804 |
4.3076 |
3.8672 |
| H10 |
2.7708 |
2.1600 |
1.0904 |
2.1567 |
2.7992 |
3.4761 |
3.1371 |
3.0427 |
1.7452 |
| 2.5046 |
2.5085 |
3.0682 |
2.6068 |
3.7789 |
3.1910 |
| H11 |
4.6407 |
3.5153 |
2.1663 |
1.0880 |
4.1703 |
5.6165 |
4.7609 |
3.7445 |
2.4456 |
2.5046 |
| 1.7537 |
1.7582 |
4.3737 |
5.1951 |
3.9113 |
| H12 |
4.3035 |
2.8927 |
2.1843 |
1.0869 |
2.9249 |
5.0959 |
4.8022 |
3.1842 |
3.0624 |
2.5085 |
1.7537 |
| 1.7592 |
3.1826 |
3.9318 |
2.3703 |
| H13 |
4.1489 |
2.8240 |
2.1754 |
1.0892 |
3.5251 |
5.1944 |
4.3205 |
2.5662 |
2.5244 |
3.0682 |
1.7582 |
1.7592 |
| 4.1486 |
4.3548 |
3.1459 |
| H14 |
2.8191 |
2.1690 |
2.8248 |
3.5363 |
1.0875 |
2.8378 |
3.8417 |
3.0644 |
3.7804 |
2.6068 |
4.3737 |
3.1826 |
4.1486 |
| 1.7523 |
1.7628 |
| H15 |
2.7204 |
2.1668 |
3.5140 |
4.1656 |
1.0859 |
2.6922 |
3.7543 |
2.5139 |
4.3076 |
3.7789 |
5.1951 |
3.9318 |
4.3548 |
1.7523 |
| 1.7586 |
| H16 |
3.4614 |
2.1719 |
2.8665 |
2.8982 |
1.0865 |
3.8687 |
4.3513 |
2.4873 |
3.8672 |
3.1910 |
3.9113 |
2.3703 |
3.1459 |
1.7628 |
1.7586 |
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Maximum atom distance is 5.6165Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.757 |
|
C1 |
C2 |
C5 |
111.402 |
|
C2 |
C1 |
O6 |
125.323 |
|
C2 |
C3 |
C4 |
114.214 |
|
C3 |
C2 |
C5 |
114.132 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
105.337 |
|
C2 |
C1 |
H7 |
114.760 |
|
C2 |
C3 |
H9 |
108.929 |
|
C2 |
C3 |
H10 |
108.985 |
|
C2 |
C5 |
H14 |
110.860 |
|
C2 |
C5 |
H15 |
110.780 |
|
C2 |
C5 |
H16 |
111.146 |
|
C3 |
C2 |
H8 |
107.395 |
|
C3 |
C4 |
H11 |
110.470 |
|
C3 |
C4 |
H12 |
111.982 |
|
C3 |
C4 |
H13 |
111.126 |
|
C4 |
C3 |
H9 |
108.547 |
|
C4 |
C3 |
H10 |
109.575 |
|
C5 |
C2 |
H8 |
109.375 |
|
O6 |
C1 |
H7 |
119.916 |
|
H9 |
C3 |
H10 |
106.291 |
|
H11 |
C4 |
H12 |
107.476 |
|
H11 |
C4 |
H13 |
107.717 |
|
H12 |
C4 |
H13 |
107.889 |
|
H14 |
C5 |
H15 |
107.465 |
|
H14 |
C5 |
H16 |
108.363 |
|
H15 |
C5 |
H16 |
108.094 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.