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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
B1B95/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7555 |
-2.0729 |
0.0000 |
|
-1.4631 |
1.6514 |
0.0000 |
| C2 |
-0.4330 |
-1.1456 |
0.0000 |
|
-1.2136 |
0.1648 |
0.0000 |
| C3 |
0.0000 |
0.3203 |
0.0000 |
|
0.2817 |
-0.1525 |
0.0000 |
| C4 |
-1.1918 |
1.2864 |
0.0000 |
|
0.5637 |
-1.6606 |
0.0000 |
| C5 |
-0.7275 |
2.7500 |
0.0000 |
|
2.0718 |
-1.9492 |
0.0000 |
| O6 |
1.9209 |
-1.6850 |
0.0000 |
|
-0.5670 |
2.4915 |
0.0000 |
| H7 |
0.5015 |
-3.1492 |
0.0000 |
|
-2.5305 |
1.9405 |
0.0000 |
| H8 |
-1.0517 |
-1.3760 |
0.8794 |
|
-1.7107 |
-0.2696 |
0.8794 |
| H9 |
-1.0517 |
-1.3760 |
-0.8794 |
|
-1.7107 |
-0.2696 |
-0.8794 |
| H10 |
0.6295 |
0.5048 |
-0.8773 |
|
0.7436 |
0.3132 |
-0.8773 |
| H11 |
0.6295 |
0.5048 |
0.8773 |
|
0.7436 |
0.3132 |
0.8773 |
| H12 |
-1.8143 |
1.0958 |
0.8828 |
|
0.0997 |
-2.1172 |
0.8828 |
| H13 |
-1.8143 |
1.0958 |
-0.8828 |
|
0.0997 |
-2.1172 |
-0.8828 |
| H14 |
-1.5784 |
3.4372 |
0.0000 |
|
2.2709 |
-3.0247 |
0.0000 |
| H15 |
-0.1185 |
2.9564 |
-0.8859 |
|
2.5433 |
-1.5119 |
-0.8859 |
| H16 |
-0.1185 |
2.9564 |
0.8859 |
|
2.5433 |
-1.5119 |
0.8859 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5074 |
2.5096 |
3.8829 |
5.0457 |
1.2283 |
1.1059 |
2.1272 |
2.1272 |
2.7258 |
2.7258 |
4.1741 |
4.1741 |
5.9840 |
5.1809 |
5.1809 |
| C2 |
1.5074 |
|
1.5286 |
2.5477 |
3.9067 |
2.4149 |
2.2108 |
1.0997 |
1.0997 |
2.1500 |
2.1500 |
2.7769 |
2.7769 |
4.7238 |
4.2083 |
4.2083 |
| C3 |
2.5096 |
1.5286 |
|
1.5342 |
2.5363 |
2.7769 |
3.5056 |
2.1810 |
2.1810 |
1.0954 |
1.0954 |
2.1616 |
2.1616 |
3.4937 |
2.7834 |
2.7834 |
| C4 |
3.8829 |
2.5477 |
1.5342 |
|
1.5355 |
4.3033 |
4.7479 |
2.8074 |
2.8074 |
2.1674 |
2.1674 |
1.0969 |
1.0969 |
2.1852 |
2.1738 |
2.1738 |
| C5 |
5.0457 |
3.9067 |
2.5363 |
1.5355 |
| 5.1655 |
6.0259 |
4.2311 |
4.2311 |
2.7662 |
2.7662 |
2.1673 |
2.1673 |
1.0938 |
1.0947 |
1.0947 |
| O6 |
1.2283 |
2.4149 |
2.7769 |
4.3033 |
5.1655 |
| 2.0393 |
3.1153 |
3.1153 |
2.6893 |
2.6893 |
4.7396 |
4.7396 |
6.2033 |
5.1464 |
5.1464 |
| H7 |
1.1059 |
2.2108 |
3.5056 |
4.7479 |
6.0259 |
2.0393 |
| 2.5160 |
2.5160 |
3.7600 |
3.7600 |
4.9155 |
4.9155 |
6.9070 |
6.2006 |
6.2006 |
| H8 |
2.1272 |
1.0997 |
2.1810 |
2.8074 |
4.2311 |
3.1153 |
2.5160 |
| 1.7589 |
3.0740 |
2.5226 |
2.5867 |
3.1300 |
4.9211 |
4.7704 |
4.4317 |
| H9 |
2.1272 |
1.0997 |
2.1810 |
2.8074 |
4.2311 |
3.1153 |
2.5160 |
1.7589 |
| 2.5226 |
3.0740 |
3.1300 |
2.5867 |
4.9211 |
4.4317 |
4.7704 |
| H10 |
2.7258 |
2.1500 |
1.0954 |
2.1674 |
2.7662 |
2.6893 |
3.7600 |
3.0740 |
2.5226 |
| 1.7546 |
3.0691 |
2.5142 |
3.7740 |
2.5631 |
3.1110 |
| H11 |
2.7258 |
2.1500 |
1.0954 |
2.1674 |
2.7662 |
2.6893 |
3.7600 |
2.5226 |
3.0740 |
1.7546 |
| 2.5142 |
3.0691 |
3.7740 |
3.1110 |
2.5631 |
| H12 |
4.1741 |
2.7769 |
2.1616 |
1.0969 |
2.1673 |
4.7396 |
4.9155 |
2.5867 |
3.1300 |
3.0691 |
2.5142 |
| 1.7656 |
2.5134 |
3.0767 |
2.5174 |
| H13 |
4.1741 |
2.7769 |
2.1616 |
1.0969 |
2.1673 |
4.7396 |
4.9155 |
3.1300 |
2.5867 |
2.5142 |
3.0691 |
1.7656 |
| 2.5134 |
2.5174 |
3.0767 |
| H14 |
5.9840 |
4.7238 |
3.4937 |
2.1852 |
1.0938 |
6.2033 |
6.9070 |
4.9211 |
4.9211 |
3.7740 |
3.7740 |
2.5134 |
2.5134 |
| 1.7741 |
1.7741 |
| H15 |
5.1809 |
4.2083 |
2.7834 |
2.1738 |
1.0947 |
5.1464 |
6.2006 |
4.7704 |
4.4317 |
2.5631 |
3.1110 |
3.0767 |
2.5174 |
1.7741 |
| 1.7718 |
| H16 |
5.1809 |
4.2083 |
2.7834 |
2.1738 |
1.0947 |
5.1464 |
6.2006 |
4.4317 |
4.7704 |
3.1110 |
2.5631 |
2.5174 |
3.0767 |
1.7741 |
1.7718 |
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Maximum atom distance is 6.9070Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.507 |
|
C2 |
C1 |
O6 |
123.627 |
|
C2 |
C3 |
C4 |
112.575 |
|
C3 |
C4 |
C5 |
111.428 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.345 |
|
C1 |
C2 |
H9 |
108.345 |
|
C2 |
C1 |
H7 |
114.683 |
|
C2 |
C3 |
H10 |
108.923 |
|
C2 |
C3 |
H11 |
108.923 |
|
C3 |
C2 |
H8 |
111.116 |
|
C3 |
C2 |
H9 |
111.116 |
|
C3 |
C4 |
H12 |
109.353 |
|
C3 |
C4 |
H13 |
109.353 |
|
C4 |
C3 |
H10 |
109.899 |
|
C4 |
C3 |
H11 |
109.899 |
|
C4 |
C5 |
H14 |
111.319 |
|
C4 |
C5 |
H15 |
110.360 |
|
C4 |
C5 |
H16 |
110.360 |
|
C5 |
C4 |
H12 |
109.712 |
|
C5 |
C4 |
H13 |
109.712 |
|
O6 |
C1 |
H7 |
121.690 |
|
H8 |
C2 |
H9 |
106.210 |
|
H10 |
C3 |
H11 |
106.426 |
|
H12 |
C4 |
H13 |
107.185 |
|
H14 |
C5 |
H15 |
108.325 |
|
H14 |
C5 |
H16 |
108.325 |
|
H15 |
C5 |
H16 |
108.055 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.