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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
MP2=FULL/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7990 |
-2.0505 |
0.0000 |
|
-1.4098 |
1.6899 |
0.0000 |
| C2 |
-0.3823 |
-1.1262 |
0.0000 |
|
-1.1708 |
0.2091 |
0.0000 |
| C3 |
0.0000 |
0.3405 |
0.0000 |
|
0.2982 |
-0.1644 |
0.0000 |
| C4 |
-1.2117 |
1.2585 |
0.0000 |
|
0.5169 |
-1.6687 |
0.0000 |
| C5 |
-0.8138 |
2.7263 |
0.0000 |
|
1.9944 |
-2.0291 |
0.0000 |
| O6 |
1.9534 |
-1.6863 |
0.0000 |
|
-0.5334 |
2.5249 |
0.0000 |
| H7 |
0.5485 |
-3.1300 |
0.0000 |
|
-2.4760 |
1.9918 |
0.0000 |
| H8 |
-0.9962 |
-1.3803 |
0.8704 |
|
-1.6897 |
-0.2059 |
0.8704 |
| H9 |
-0.9962 |
-1.3803 |
-0.8704 |
|
-1.6897 |
-0.2059 |
-0.8704 |
| H10 |
0.6244 |
0.5469 |
-0.8709 |
|
0.7804 |
0.2827 |
-0.8709 |
| H11 |
0.6244 |
0.5469 |
0.8709 |
|
0.7804 |
0.2827 |
0.8709 |
| H12 |
-1.8298 |
1.0433 |
0.8747 |
|
0.0299 |
-2.1061 |
0.8747 |
| H13 |
-1.8298 |
1.0433 |
-0.8747 |
|
0.0299 |
-2.1061 |
-0.8747 |
| H14 |
-1.6861 |
3.3783 |
0.0000 |
|
2.1441 |
-3.1078 |
0.0000 |
| H15 |
-0.2171 |
2.9658 |
-0.8797 |
|
2.4922 |
-1.6223 |
-0.8797 |
| H16 |
-0.2171 |
2.9658 |
0.8797 |
|
2.4922 |
-1.6223 |
0.8797 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5000 |
2.5211 |
3.8720 |
5.0418 |
1.2105 |
1.1082 |
2.1047 |
2.1047 |
2.7451 |
2.7451 |
4.1530 |
4.1530 |
5.9706 |
5.1933 |
5.1933 |
| C2 |
1.5000 |
|
1.5158 |
2.5248 |
3.8766 |
2.4020 |
2.2094 |
1.0950 |
1.0950 |
2.1380 |
2.1380 |
2.7508 |
2.7508 |
4.6894 |
4.1888 |
4.1888 |
| C3 |
2.5211 |
1.5158 |
|
1.5201 |
2.5207 |
2.8150 |
3.5136 |
2.1705 |
2.1705 |
1.0913 |
1.0913 |
2.1464 |
2.1464 |
3.4743 |
2.7772 |
2.7772 |
| C4 |
3.8720 |
2.5248 |
1.5201 |
|
1.5208 |
4.3232 |
4.7283 |
2.7869 |
2.7869 |
2.1531 |
2.1531 |
1.0925 |
1.0925 |
2.1723 |
2.1629 |
2.1629 |
| C5 |
5.0418 |
3.8766 |
2.5207 |
1.5208 |
| 5.2086 |
6.0127 |
4.2018 |
4.2018 |
2.7526 |
2.7526 |
2.1518 |
2.1518 |
1.0890 |
1.0896 |
1.0896 |
| O6 |
1.2105 |
2.4020 |
2.8150 |
4.3232 |
5.2086 |
| 2.0145 |
3.0906 |
3.0906 |
2.7408 |
2.7408 |
4.7465 |
4.7465 |
6.2367 |
5.2084 |
5.2084 |
| H7 |
1.1082 |
2.2094 |
3.5136 |
4.7283 |
6.0127 |
2.0145 |
| 2.4911 |
2.4911 |
3.7794 |
3.7794 |
4.8824 |
4.8824 |
6.8813 |
6.2064 |
6.2064 |
| H8 |
2.1047 |
1.0950 |
2.1705 |
2.7869 |
4.2018 |
3.0906 |
2.4911 |
| 1.7408 |
3.0615 |
2.5180 |
2.5629 |
3.1006 |
4.8865 |
4.7495 |
4.4154 |
| H9 |
2.1047 |
1.0950 |
2.1705 |
2.7869 |
4.2018 |
3.0906 |
2.4911 |
1.7408 |
| 2.5180 |
3.0615 |
3.1006 |
2.5629 |
4.8865 |
4.4154 |
4.7495 |
| H10 |
2.7451 |
2.1380 |
1.0913 |
2.1531 |
2.7526 |
2.7408 |
3.7794 |
3.0615 |
2.5180 |
| 1.7419 |
3.0523 |
2.5039 |
3.7569 |
2.5612 |
3.1023 |
| H11 |
2.7451 |
2.1380 |
1.0913 |
2.1531 |
2.7526 |
2.7408 |
3.7794 |
2.5180 |
3.0615 |
1.7419 |
| 2.5039 |
3.0523 |
3.7569 |
3.1023 |
2.5612 |
| H12 |
4.1530 |
2.7508 |
2.1464 |
1.0925 |
2.1518 |
4.7465 |
4.8824 |
2.5629 |
3.1006 |
3.0523 |
2.5039 |
| 1.7493 |
2.4976 |
3.0618 |
2.5094 |
| H13 |
4.1530 |
2.7508 |
2.1464 |
1.0925 |
2.1518 |
4.7465 |
4.8824 |
3.1006 |
2.5629 |
2.5039 |
3.0523 |
1.7493 |
| 2.4976 |
2.5094 |
3.0618 |
| H14 |
5.9706 |
4.6894 |
3.4743 |
2.1723 |
1.0890 |
6.2367 |
6.8813 |
4.8865 |
4.8865 |
3.7569 |
3.7569 |
2.4976 |
2.4976 |
| 1.7612 |
1.7612 |
| H15 |
5.1933 |
4.1888 |
2.7772 |
2.1629 |
1.0896 |
5.2084 |
6.2064 |
4.7495 |
4.4154 |
2.5612 |
3.1023 |
3.0618 |
2.5094 |
1.7612 |
| 1.7594 |
| H16 |
5.1933 |
4.1888 |
2.7772 |
2.1629 |
1.0896 |
5.2084 |
6.2064 |
4.4154 |
4.7495 |
3.1023 |
2.5612 |
2.5094 |
3.0618 |
1.7612 |
1.7594 |
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Maximum atom distance is 6.8813Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.431 |
|
C2 |
C1 |
O6 |
124.450 |
|
C2 |
C3 |
C4 |
112.538 |
|
C3 |
C4 |
C5 |
111.980 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.375 |
|
C1 |
C2 |
H9 |
107.375 |
|
C2 |
C1 |
H7 |
114.973 |
|
C2 |
C3 |
H10 |
109.102 |
|
C2 |
C3 |
H11 |
109.102 |
|
C3 |
C2 |
H8 |
111.462 |
|
C3 |
C2 |
H9 |
111.462 |
|
C3 |
C4 |
H12 |
109.396 |
|
C3 |
C4 |
H13 |
109.396 |
|
C4 |
C3 |
H10 |
109.992 |
|
C4 |
C3 |
H11 |
109.992 |
|
C4 |
C5 |
H14 |
111.612 |
|
C4 |
C5 |
H15 |
110.818 |
|
C4 |
C5 |
H16 |
110.818 |
|
C5 |
C4 |
H12 |
109.764 |
|
C5 |
C4 |
H13 |
109.764 |
|
O6 |
C1 |
H7 |
120.576 |
|
H8 |
C2 |
H9 |
105.289 |
|
H10 |
C3 |
H11 |
105.892 |
|
H12 |
C4 |
H13 |
106.381 |
|
H14 |
C5 |
H15 |
107.879 |
|
H14 |
C5 |
H16 |
107.879 |
|
H15 |
C5 |
H16 |
107.678 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.