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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 (Pentanal)
1A' C1
1910171554
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 INChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N
MP2=FULL/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7571 |
-2.0982 |
0.0000 |
|
-1.4804 |
1.6685 |
0.0000 |
| C2 |
-0.4389 |
-1.1538 |
0.0000 |
|
-1.2232 |
0.1665 |
0.0000 |
| C3 |
0.0000 |
0.3256 |
0.0000 |
|
0.2860 |
-0.1558 |
0.0000 |
| C4 |
-1.2005 |
1.3018 |
0.0000 |
|
0.5690 |
-1.6770 |
0.0000 |
| C5 |
-0.7378 |
2.7810 |
0.0000 |
|
2.0894 |
-1.9781 |
0.0000 |
| O6 |
1.9476 |
-1.7126 |
0.0000 |
|
-0.5723 |
2.5295 |
0.0000 |
| H7 |
0.5005 |
-3.1728 |
0.0000 |
|
-2.5469 |
1.9571 |
0.0000 |
| H8 |
-1.0563 |
-1.3752 |
0.8829 |
|
-1.7129 |
-0.2699 |
0.8829 |
| H9 |
-1.0563 |
-1.3752 |
-0.8829 |
|
-1.7129 |
-0.2699 |
-0.8829 |
| H10 |
0.6264 |
0.5129 |
-0.8802 |
|
0.7500 |
0.3048 |
-0.8802 |
| H11 |
0.6264 |
0.5129 |
0.8802 |
|
0.7500 |
0.3048 |
0.8802 |
| H12 |
-1.8222 |
1.1108 |
0.8844 |
|
0.1039 |
-2.1315 |
0.8844 |
| H13 |
-1.8222 |
1.1108 |
-0.8844 |
|
0.1039 |
-2.1315 |
-0.8844 |
| H14 |
-1.5959 |
3.4616 |
0.0000 |
|
2.2766 |
-3.0573 |
0.0000 |
| H15 |
-0.1305 |
2.9878 |
-0.8881 |
|
2.5614 |
-1.5437 |
-0.8881 |
| H16 |
-0.1305 |
2.9878 |
0.8881 |
|
2.5614 |
-1.5437 |
0.8881 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5239 |
2.5393 |
3.9233 |
5.1031 |
1.2514 |
1.1049 |
2.1426 |
2.1426 |
2.7585 |
2.7585 |
4.2110 |
4.2110 |
6.0372 |
5.2386 |
5.2386 |
| C2 |
1.5239 |
|
1.5431 |
2.5710 |
3.9462 |
2.4510 |
2.2268 |
1.0999 |
1.0999 |
2.1651 |
2.1651 |
2.7972 |
2.7972 |
4.7583 |
4.2469 |
4.2469 |
| C3 |
2.5393 |
1.5431 |
|
1.5473 |
2.5638 |
2.8191 |
3.5340 |
2.1882 |
2.1882 |
1.0965 |
1.0965 |
2.1723 |
2.1723 |
3.5187 |
2.8094 |
2.8094 |
| C4 |
3.9233 |
2.5710 |
1.5473 |
|
1.5499 |
4.3586 |
4.7870 |
2.8225 |
2.8225 |
2.1760 |
2.1760 |
1.0977 |
1.0977 |
2.1957 |
2.1854 |
2.1854 |
| C5 |
5.1031 |
3.9462 |
2.5638 |
1.5499 |
| 5.2348 |
6.0812 |
4.2609 |
4.2609 |
2.7893 |
2.7893 |
2.1789 |
2.1789 |
1.0953 |
1.0955 |
1.0955 |
| O6 |
1.2514 |
2.4510 |
2.8191 |
4.3586 |
5.2348 |
| 2.0559 |
3.1492 |
3.1492 |
2.7337 |
2.7337 |
4.7922 |
4.7922 |
6.2713 |
5.2154 |
5.2154 |
| H7 |
1.1049 |
2.2268 |
3.5340 |
4.7870 |
6.0812 |
2.0559 |
| 2.5367 |
2.5367 |
3.7914 |
3.7914 |
4.9524 |
4.9524 |
6.9578 |
6.2561 |
6.2561 |
| H8 |
2.1426 |
1.0999 |
2.1882 |
2.8225 |
4.2609 |
3.1492 |
2.5367 |
| 1.7659 |
3.0831 |
2.5291 |
2.6013 |
3.1448 |
4.9463 |
4.7988 |
4.4601 |
| H9 |
2.1426 |
1.0999 |
2.1882 |
2.8225 |
4.2609 |
3.1492 |
2.5367 |
1.7659 |
| 2.5291 |
3.0831 |
3.1448 |
2.6013 |
4.9463 |
4.4601 |
4.7988 |
| H10 |
2.7585 |
2.1651 |
1.0965 |
2.1760 |
2.7893 |
2.7337 |
3.7914 |
3.0831 |
2.5291 |
| 1.7605 |
3.0768 |
2.5205 |
3.7959 |
2.5880 |
3.1344 |
| H11 |
2.7585 |
2.1651 |
1.0965 |
2.1760 |
2.7893 |
2.7337 |
3.7914 |
2.5291 |
3.0831 |
1.7605 |
| 2.5205 |
3.0768 |
3.7959 |
3.1344 |
2.5880 |
| H12 |
4.2110 |
2.7972 |
2.1723 |
1.0977 |
2.1789 |
4.7922 |
4.9524 |
2.6013 |
3.1448 |
3.0768 |
2.5205 |
| 1.7687 |
2.5219 |
3.0865 |
2.5268 |
| H13 |
4.2110 |
2.7972 |
2.1723 |
1.0977 |
2.1789 |
4.7922 |
4.9524 |
3.1448 |
2.6013 |
2.5205 |
3.0768 |
1.7687 |
| 2.5219 |
2.5268 |
3.0865 |
| H14 |
6.0372 |
4.7583 |
3.5187 |
2.1957 |
1.0953 |
6.2713 |
6.9578 |
4.9463 |
4.9463 |
3.7959 |
3.7959 |
2.5219 |
2.5219 |
| 1.7778 |
1.7778 |
| H15 |
5.2386 |
4.2469 |
2.8094 |
2.1854 |
1.0955 |
5.2154 |
6.2561 |
4.7988 |
4.4601 |
2.5880 |
3.1344 |
3.0865 |
2.5268 |
1.7778 |
| 1.7761 |
| H16 |
5.2386 |
4.2469 |
2.8094 |
2.1854 |
1.0955 |
5.2154 |
6.2561 |
4.4601 |
4.7988 |
3.1344 |
2.5880 |
2.5268 |
3.0865 |
1.7778 |
1.7761 |
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Maximum atom distance is 6.9578Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.773 |
|
C2 |
C1 |
O6 |
123.757 |
|
C2 |
C3 |
C4 |
112.593 |
|
C3 |
C4 |
C5 |
111.743 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.413 |
|
C1 |
C2 |
H9 |
108.413 |
|
C2 |
C1 |
H7 |
114.863 |
|
C2 |
C3 |
H10 |
109.039 |
|
C2 |
C3 |
H11 |
109.039 |
|
C3 |
C2 |
H8 |
110.647 |
|
C3 |
C2 |
H9 |
110.647 |
|
C3 |
C4 |
H12 |
109.245 |
|
C3 |
C4 |
H13 |
109.245 |
|
C4 |
C3 |
H10 |
109.603 |
|
C4 |
C3 |
H11 |
109.603 |
|
C4 |
C5 |
H14 |
111.046 |
|
C4 |
C5 |
H15 |
110.219 |
|
C4 |
C5 |
H16 |
110.219 |
|
C5 |
C4 |
H12 |
109.582 |
|
C5 |
C4 |
H13 |
109.582 |
|
O6 |
C1 |
H7 |
121.380 |
|
H8 |
C2 |
H9 |
106.779 |
|
H10 |
C3 |
H11 |
106.793 |
|
H12 |
C4 |
H13 |
107.340 |
|
H14 |
C5 |
H15 |
108.484 |
|
H14 |
C5 |
H16 |
108.484 |
|
H15 |
C5 |
H16 |
108.316 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.