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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
wB97X-D/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8412 |
-2.0577 |
0.0000 |
|
-1.3882 |
1.7362 |
0.0000 |
| C2 |
-0.3475 |
-1.1312 |
0.0000 |
|
-1.1574 |
0.2469 |
0.0000 |
| C3 |
0.0000 |
0.3546 |
0.0000 |
|
0.3097 |
-0.1726 |
0.0000 |
| C4 |
-1.2388 |
1.2522 |
0.0000 |
|
0.4910 |
-1.6916 |
0.0000 |
| C5 |
-0.8873 |
2.7399 |
0.0000 |
|
1.9617 |
-2.1086 |
0.0000 |
| O6 |
1.9957 |
-1.6973 |
0.0000 |
|
-0.5115 |
2.5694 |
0.0000 |
| H7 |
0.6015 |
-3.1420 |
0.0000 |
|
-2.4521 |
2.0545 |
0.0000 |
| H8 |
-0.9614 |
-1.3984 |
0.8728 |
|
-1.6895 |
-0.1593 |
0.8728 |
| H9 |
-0.9614 |
-1.3984 |
-0.8728 |
|
-1.6895 |
-0.1593 |
-0.8728 |
| H10 |
0.6213 |
0.5791 |
-0.8746 |
|
0.8083 |
0.2609 |
-0.8746 |
| H11 |
0.6213 |
0.5791 |
0.8746 |
|
0.8083 |
0.2609 |
0.8746 |
| H12 |
-1.8559 |
1.0217 |
0.8785 |
|
-0.0107 |
-2.1185 |
0.8785 |
| H13 |
-1.8559 |
1.0217 |
-0.8785 |
|
-0.0107 |
-2.1185 |
-0.8785 |
| H14 |
-1.7863 |
3.3638 |
0.0000 |
|
2.0692 |
-3.1975 |
0.0000 |
| H15 |
-0.2966 |
3.0025 |
-0.8842 |
|
2.4786 |
-1.7203 |
-0.8842 |
| H16 |
-0.2966 |
3.0025 |
0.8842 |
|
2.4786 |
-1.7203 |
0.8842 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5071 |
2.5547 |
3.9092 |
5.0995 |
1.2095 |
1.1105 |
2.1085 |
2.1085 |
2.7868 |
2.7868 |
4.1867 |
4.1867 |
6.0246 |
5.2614 |
5.2614 |
| C2 |
1.5071 |
|
1.5259 |
2.5446 |
3.9086 |
2.4106 |
2.2235 |
1.1000 |
1.1000 |
2.1515 |
2.1515 |
2.7716 |
2.7716 |
4.7196 |
4.2275 |
4.2275 |
| C3 |
2.5547 |
1.5259 |
|
1.5299 |
2.5451 |
2.8623 |
3.5479 |
2.1815 |
2.1815 |
1.0960 |
1.0960 |
2.1590 |
2.1590 |
3.4994 |
2.8074 |
2.8074 |
| C4 |
3.9092 |
2.5446 |
1.5299 |
|
1.5287 |
4.3774 |
4.7640 |
2.8044 |
2.8044 |
2.1628 |
2.1628 |
1.0980 |
1.0980 |
2.1814 |
2.1755 |
2.1755 |
| C5 |
5.0995 |
3.9086 |
2.5451 |
1.5287 |
| 5.2915 |
6.0674 |
4.2301 |
4.2301 |
2.7766 |
2.7766 |
2.1592 |
2.1592 |
1.0942 |
1.0953 |
1.0953 |
| O6 |
1.2095 |
2.4106 |
2.8623 |
4.3774 |
5.2915 |
| 2.0077 |
3.0976 |
3.0976 |
2.7993 |
2.7993 |
4.7957 |
4.7957 |
6.3180 |
5.3032 |
5.3032 |
| H7 |
1.1105 |
2.2235 |
3.5479 |
4.7640 |
6.0674 |
2.0077 |
| 2.4989 |
2.4989 |
3.8226 |
3.8226 |
4.9139 |
4.9139 |
6.9301 |
6.2724 |
6.2724 |
| H8 |
2.1085 |
1.1000 |
2.1815 |
2.8044 |
4.2301 |
3.0976 |
2.4989 |
| 1.7457 |
3.0772 |
2.5329 |
2.5801 |
3.1184 |
4.9113 |
4.7851 |
4.4509 |
| H9 |
2.1085 |
1.1000 |
2.1815 |
2.8044 |
4.2301 |
3.0976 |
2.4989 |
1.7457 |
| 2.5329 |
3.0772 |
3.1184 |
2.5801 |
4.9113 |
4.4509 |
4.7851 |
| H10 |
2.7868 |
2.1515 |
1.0960 |
2.1628 |
2.7766 |
2.7993 |
3.8226 |
3.0772 |
2.5329 |
| 1.7491 |
3.0668 |
2.5164 |
3.7835 |
2.5914 |
3.1318 |
| H11 |
2.7868 |
2.1515 |
1.0960 |
2.1628 |
2.7766 |
2.7993 |
3.8226 |
2.5329 |
3.0772 |
1.7491 |
| 2.5164 |
3.0668 |
3.7835 |
3.1318 |
2.5914 |
| H12 |
4.1867 |
2.7716 |
2.1590 |
1.0980 |
2.1592 |
4.7957 |
4.9139 |
2.5801 |
3.1184 |
3.0668 |
2.5164 |
| 1.7570 |
2.5024 |
3.0761 |
2.5209 |
| H13 |
4.1867 |
2.7716 |
2.1590 |
1.0980 |
2.1592 |
4.7957 |
4.9139 |
3.1184 |
2.5801 |
2.5164 |
3.0668 |
1.7570 |
| 2.5024 |
2.5209 |
3.0761 |
| H14 |
6.0246 |
4.7196 |
3.4994 |
2.1814 |
1.0942 |
6.3180 |
6.9301 |
4.9113 |
4.9113 |
3.7835 |
3.7835 |
2.5024 |
2.5024 |
| 1.7696 |
1.7696 |
| H15 |
5.2614 |
4.2275 |
2.8074 |
2.1755 |
1.0953 |
5.3032 |
6.2724 |
4.7851 |
4.4509 |
2.5914 |
3.1318 |
3.0761 |
2.5209 |
1.7696 |
| 1.7683 |
| H16 |
5.2614 |
4.2275 |
2.8074 |
2.1755 |
1.0953 |
5.3032 |
6.2724 |
4.4509 |
4.7851 |
3.1318 |
2.5914 |
2.5209 |
3.0761 |
1.7696 |
1.7683 |
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Maximum atom distance is 6.9301Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.768 |
|
C2 |
C1 |
O6 |
124.728 |
|
C2 |
C3 |
C4 |
112.762 |
|
C3 |
C4 |
C5 |
112.635 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
106.906 |
|
C1 |
C2 |
H9 |
106.906 |
|
C2 |
C1 |
H7 |
115.469 |
|
C2 |
C3 |
H10 |
109.184 |
|
C2 |
C3 |
H11 |
109.184 |
|
C3 |
C2 |
H8 |
111.323 |
|
C3 |
C2 |
H9 |
111.323 |
|
C3 |
C4 |
H12 |
109.382 |
|
C3 |
C4 |
H13 |
109.382 |
|
C4 |
C3 |
H10 |
109.802 |
|
C4 |
C3 |
H11 |
109.802 |
|
C4 |
C5 |
H14 |
111.467 |
|
C4 |
C5 |
H15 |
110.935 |
|
C4 |
C5 |
H16 |
110.935 |
|
C5 |
C4 |
H12 |
109.485 |
|
C5 |
C4 |
H13 |
109.485 |
|
O6 |
C1 |
H7 |
119.803 |
|
H8 |
C2 |
H9 |
105.022 |
|
H10 |
C3 |
H11 |
105.869 |
|
H12 |
C4 |
H13 |
106.271 |
|
H14 |
C5 |
H15 |
107.845 |
|
H14 |
C5 |
H16 |
107.845 |
|
H15 |
C5 |
H16 |
107.653 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.