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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
HF/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8774 |
-2.0371 |
0.0000 |
|
-1.3236 |
1.7798 |
0.0000 |
| C2 |
-0.3251 |
-1.1313 |
0.0000 |
|
-1.1419 |
0.2853 |
0.0000 |
| C3 |
0.0000 |
0.3571 |
0.0000 |
|
0.3090 |
-0.1789 |
0.0000 |
| C4 |
-1.2523 |
1.2306 |
0.0000 |
|
0.4377 |
-1.7003 |
0.0000 |
| C5 |
-0.9313 |
2.7220 |
0.0000 |
|
1.8893 |
-2.1695 |
0.0000 |
| O6 |
2.0043 |
-1.6759 |
0.0000 |
|
-0.4464 |
2.5742 |
0.0000 |
| H7 |
0.6497 |
-3.1098 |
0.0000 |
|
-2.3661 |
2.1201 |
0.0000 |
| H8 |
-0.9261 |
-1.4031 |
0.8665 |
|
-1.6783 |
-0.0987 |
0.8665 |
| H9 |
-0.9261 |
-1.4031 |
-0.8665 |
|
-1.6783 |
-0.0987 |
-0.8665 |
| H10 |
0.6094 |
0.5887 |
-0.8671 |
|
0.8148 |
0.2325 |
-0.8671 |
| H11 |
0.6094 |
0.5887 |
0.8671 |
|
0.8148 |
0.2325 |
0.8671 |
| H12 |
-1.8593 |
0.9936 |
0.8706 |
|
-0.0714 |
-2.1069 |
0.8706 |
| H13 |
-1.8593 |
0.9936 |
-0.8706 |
|
-0.0714 |
-2.1069 |
-0.8706 |
| H14 |
-1.8378 |
3.3175 |
0.0000 |
|
1.9507 |
-3.2525 |
0.0000 |
| H15 |
-0.3532 |
2.9966 |
-0.8765 |
|
2.4166 |
-1.8068 |
-0.8765 |
| H16 |
-0.3532 |
2.9966 |
0.8765 |
|
2.4166 |
-1.8068 |
0.8765 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5055 |
2.5499 |
3.9004 |
5.0912 |
1.1834 |
1.0966 |
2.0989 |
2.0989 |
2.7782 |
2.7782 |
4.1752 |
4.1752 |
6.0037 |
5.2556 |
5.2556 |
| C2 |
1.5055 |
|
1.5234 |
2.5373 |
3.9006 |
2.3922 |
2.2056 |
1.0890 |
1.0890 |
2.1409 |
2.1409 |
2.7616 |
2.7616 |
4.6990 |
4.2200 |
4.2200 |
| C3 |
2.5499 |
1.5234 |
|
1.5268 |
2.5417 |
2.8548 |
3.5272 |
2.1695 |
2.1695 |
1.0848 |
1.0848 |
2.1494 |
2.1494 |
3.4845 |
2.8036 |
2.8036 |
| C4 |
3.9004 |
2.5373 |
1.5268 |
|
1.5256 |
4.3649 |
4.7388 |
2.7916 |
2.7916 |
2.1517 |
2.1517 |
1.0874 |
1.0874 |
2.1676 |
2.1670 |
2.1670 |
| C5 |
5.0912 |
3.9006 |
2.5417 |
1.5256 |
| 5.2876 |
6.0423 |
4.2151 |
4.2151 |
2.7706 |
2.7706 |
2.1462 |
2.1462 |
1.0847 |
1.0854 |
1.0854 |
| O6 |
1.1834 |
2.3922 |
2.8548 |
4.3649 |
5.2876 |
| 1.9726 |
3.0680 |
3.0680 |
2.7975 |
2.7975 |
4.7761 |
4.7761 |
6.3005 |
5.3064 |
5.3064 |
| H7 |
1.0966 |
2.2056 |
3.5272 |
4.7388 |
6.0423 |
1.9726 |
| 2.4793 |
2.4793 |
3.7990 |
3.7990 |
4.8878 |
4.8878 |
6.8919 |
6.2500 |
6.2500 |
| H8 |
2.0989 |
1.0890 |
2.1695 |
2.7916 |
4.2151 |
3.0680 |
2.4793 |
| 1.7330 |
3.0546 |
2.5150 |
2.5719 |
3.1036 |
4.8853 |
4.7670 |
4.4369 |
| H9 |
2.0989 |
1.0890 |
2.1695 |
2.7916 |
4.2151 |
3.0680 |
2.4793 |
1.7330 |
| 2.5150 |
3.0546 |
3.1036 |
2.5719 |
4.8853 |
4.4369 |
4.7670 |
| H10 |
2.7782 |
2.1409 |
1.0848 |
2.1517 |
2.7706 |
2.7975 |
3.7990 |
3.0546 |
2.5150 |
| 1.7343 |
3.0459 |
2.5016 |
3.7666 |
2.5932 |
3.1249 |
| H11 |
2.7782 |
2.1409 |
1.0848 |
2.1517 |
2.7706 |
2.7975 |
3.7990 |
2.5150 |
3.0546 |
1.7343 |
| 2.5016 |
3.0459 |
3.7666 |
3.1249 |
2.5932 |
| H12 |
4.1752 |
2.7616 |
2.1494 |
1.0874 |
2.1462 |
4.7761 |
4.8878 |
2.5719 |
3.1036 |
3.0459 |
2.5016 |
| 1.7411 |
2.4817 |
3.0550 |
2.5061 |
| H13 |
4.1752 |
2.7616 |
2.1494 |
1.0874 |
2.1462 |
4.7761 |
4.8878 |
3.1036 |
2.5719 |
2.5016 |
3.0459 |
1.7411 |
| 2.4817 |
2.5061 |
3.0550 |
| H14 |
6.0037 |
4.6990 |
3.4845 |
2.1676 |
1.0847 |
6.3005 |
6.8919 |
4.8853 |
4.8853 |
3.7666 |
3.7666 |
2.4817 |
2.4817 |
| 1.7537 |
1.7537 |
| H15 |
5.2556 |
4.2200 |
2.8036 |
2.1670 |
1.0854 |
5.3064 |
6.2500 |
4.7670 |
4.4369 |
2.5932 |
3.1249 |
3.0550 |
2.5061 |
1.7537 |
| 1.7531 |
| H16 |
5.2556 |
4.2200 |
2.8036 |
2.1670 |
1.0854 |
5.3064 |
6.2500 |
4.4369 |
4.7670 |
3.1249 |
2.5932 |
2.5061 |
3.0550 |
1.7537 |
1.7531 |
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Maximum atom distance is 6.8919Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.670 |
|
C2 |
C1 |
O6 |
125.235 |
|
C2 |
C3 |
C4 |
112.575 |
|
C3 |
C4 |
C5 |
112.750 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
106.897 |
|
C1 |
C2 |
H9 |
106.897 |
|
C2 |
C1 |
H7 |
115.007 |
|
C2 |
C3 |
H10 |
109.175 |
|
C2 |
C3 |
H11 |
109.175 |
|
C3 |
C2 |
H8 |
111.201 |
|
C3 |
C2 |
H9 |
111.201 |
|
C3 |
C4 |
H12 |
109.462 |
|
C3 |
C4 |
H13 |
109.462 |
|
C4 |
C3 |
H10 |
109.789 |
|
C4 |
C3 |
H11 |
109.789 |
|
C4 |
C5 |
H14 |
111.158 |
|
C4 |
C5 |
H15 |
111.067 |
|
C4 |
C5 |
H16 |
111.067 |
|
C5 |
C4 |
H12 |
109.298 |
|
C5 |
C4 |
H13 |
109.298 |
|
O6 |
C1 |
H7 |
119.758 |
|
H8 |
C2 |
H9 |
105.434 |
|
H10 |
C3 |
H11 |
106.129 |
|
H12 |
C4 |
H13 |
106.369 |
|
H14 |
C5 |
H15 |
107.833 |
|
H14 |
C5 |
H16 |
107.833 |
|
H15 |
C5 |
H16 |
107.726 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.