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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
HF/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8644 |
-2.0440 |
0.0000 |
|
-1.3788 |
1.7389 |
0.0000 |
| C2 |
-0.3380 |
-1.1362 |
0.0000 |
|
-1.1591 |
0.2485 |
0.0000 |
| C3 |
0.0000 |
0.3510 |
0.0000 |
|
0.3080 |
-0.1684 |
0.0000 |
| C4 |
-1.2447 |
1.2390 |
0.0000 |
|
0.4900 |
-1.6865 |
0.0000 |
| C5 |
-0.9077 |
2.7290 |
0.0000 |
|
1.9591 |
-2.1056 |
0.0000 |
| O6 |
1.9944 |
-1.6761 |
0.0000 |
|
-0.5139 |
2.5540 |
0.0000 |
| H7 |
0.6333 |
-3.1172 |
0.0000 |
|
-2.4313 |
2.0510 |
0.0000 |
| H8 |
-0.9431 |
-1.4037 |
0.8667 |
|
-1.6840 |
-0.1542 |
0.8667 |
| H9 |
-0.9431 |
-1.4037 |
-0.8667 |
|
-1.6840 |
-0.1542 |
-0.8667 |
| H10 |
0.6135 |
0.5760 |
-0.8677 |
|
0.7996 |
0.2620 |
-0.8677 |
| H11 |
0.6135 |
0.5760 |
0.8677 |
|
0.7996 |
0.2620 |
0.8677 |
| H12 |
-1.8558 |
1.0078 |
0.8708 |
|
-0.0060 |
-2.1118 |
0.8708 |
| H13 |
-1.8558 |
1.0078 |
-0.8708 |
|
-0.0060 |
-2.1118 |
-0.8708 |
| H14 |
-1.8084 |
3.3350 |
0.0000 |
|
2.0587 |
-3.1866 |
0.0000 |
| H15 |
-0.3263 |
2.9989 |
-0.8770 |
|
2.4748 |
-1.7249 |
-0.8770 |
| H16 |
-0.3263 |
2.9989 |
0.8770 |
|
2.4748 |
-1.7249 |
0.8770 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5066 |
2.5462 |
3.9021 |
5.0914 |
1.1884 |
1.0978 |
2.1044 |
2.1044 |
2.7713 |
2.7713 |
4.1798 |
4.1798 |
6.0064 |
5.2552 |
5.2552 |
| C2 |
1.5066 |
|
1.5251 |
2.5424 |
3.9070 |
2.3941 |
2.2063 |
1.0904 |
1.0904 |
2.1424 |
2.1424 |
2.7675 |
2.7675 |
4.7068 |
4.2271 |
4.2271 |
| C3 |
2.5462 |
1.5251 |
|
1.5290 |
2.5454 |
2.8437 |
3.5255 |
2.1724 |
2.1724 |
1.0862 |
1.0862 |
2.1526 |
2.1526 |
3.4892 |
2.8084 |
2.8084 |
| C4 |
3.9021 |
2.5424 |
1.5290 |
|
1.5277 |
4.3577 |
4.7438 |
2.7975 |
2.7975 |
2.1553 |
2.1553 |
1.0887 |
1.0887 |
2.1705 |
2.1702 |
2.1702 |
| C5 |
5.0914 |
3.9070 |
2.5454 |
1.5277 |
| 5.2752 |
6.0459 |
4.2228 |
4.2228 |
2.7754 |
2.7754 |
2.1494 |
2.1494 |
1.0856 |
1.0863 |
1.0863 |
| O6 |
1.1884 |
2.3941 |
2.8437 |
4.3577 |
5.2752 |
| 1.9823 |
3.0748 |
3.0748 |
2.7806 |
2.7806 |
4.7734 |
4.7734 |
6.2906 |
5.2925 |
5.2925 |
| H7 |
1.0978 |
2.2063 |
3.5255 |
4.7438 |
6.0459 |
1.9823 |
| 2.4844 |
2.4844 |
3.7938 |
3.7938 |
4.8958 |
4.8958 |
6.8987 |
6.2527 |
6.2527 |
| H8 |
2.1044 |
1.0904 |
2.1724 |
2.7975 |
4.2228 |
3.0748 |
2.4844 |
| 1.7335 |
3.0578 |
2.5183 |
2.5784 |
3.1092 |
4.8944 |
4.7753 |
4.4456 |
| H9 |
2.1044 |
1.0904 |
2.1724 |
2.7975 |
4.2228 |
3.0748 |
2.4844 |
1.7335 |
| 2.5183 |
3.0578 |
3.1092 |
2.5784 |
4.8944 |
4.4456 |
4.7753 |
| H10 |
2.7713 |
2.1424 |
1.0862 |
2.1553 |
2.7754 |
2.7806 |
3.7938 |
3.0578 |
2.5183 |
| 1.7354 |
3.0506 |
2.5067 |
3.7724 |
2.5988 |
3.1301 |
| H11 |
2.7713 |
2.1424 |
1.0862 |
2.1553 |
2.7754 |
2.7806 |
3.7938 |
2.5183 |
3.0578 |
1.7354 |
| 2.5067 |
3.0506 |
3.7724 |
3.1301 |
2.5988 |
| H12 |
4.1798 |
2.7675 |
2.1526 |
1.0887 |
2.1494 |
4.7734 |
4.8958 |
2.5784 |
3.1092 |
3.0506 |
2.5067 |
| 1.7416 |
2.4852 |
3.0592 |
2.5108 |
| H13 |
4.1798 |
2.7675 |
2.1526 |
1.0887 |
2.1494 |
4.7734 |
4.8958 |
3.1092 |
2.5784 |
2.5067 |
3.0506 |
1.7416 |
| 2.4852 |
2.5108 |
3.0592 |
| H14 |
6.0064 |
4.7068 |
3.4892 |
2.1705 |
1.0856 |
6.2906 |
6.8987 |
4.8944 |
4.8944 |
3.7724 |
3.7724 |
2.4852 |
2.4852 |
| 1.7547 |
1.7547 |
| H15 |
5.2552 |
4.2271 |
2.8084 |
2.1702 |
1.0863 |
5.2925 |
6.2527 |
4.7753 |
4.4456 |
2.5988 |
3.1301 |
3.0592 |
2.5108 |
1.7547 |
| 1.7540 |
| H16 |
5.2552 |
4.2271 |
2.8084 |
2.1702 |
1.0863 |
5.2925 |
6.2527 |
4.4456 |
4.7753 |
3.1301 |
2.5988 |
2.5108 |
3.0592 |
1.7547 |
1.7540 |
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Maximum atom distance is 6.8987Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.246 |
|
C2 |
C1 |
O6 |
124.915 |
|
C2 |
C3 |
C4 |
112.701 |
|
C3 |
C4 |
C5 |
112.762 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.166 |
|
C1 |
C2 |
H9 |
107.166 |
|
C2 |
C1 |
H7 |
114.898 |
|
C2 |
C3 |
H10 |
109.096 |
|
C2 |
C3 |
H11 |
109.096 |
|
C3 |
C2 |
H8 |
111.234 |
|
C3 |
C2 |
H9 |
111.234 |
|
C3 |
C4 |
H12 |
109.487 |
|
C3 |
C4 |
H13 |
109.487 |
|
C4 |
C3 |
H10 |
109.844 |
|
C4 |
C3 |
H11 |
109.844 |
|
C4 |
C5 |
H14 |
111.187 |
|
C4 |
C5 |
H15 |
111.124 |
|
C4 |
C5 |
H16 |
111.124 |
|
C5 |
C4 |
H12 |
109.328 |
|
C5 |
C4 |
H13 |
109.328 |
|
O6 |
C1 |
H7 |
120.188 |
|
H8 |
C2 |
H9 |
105.291 |
|
H10 |
C3 |
H11 |
106.036 |
|
H12 |
C4 |
H13 |
106.238 |
|
H14 |
C5 |
H15 |
107.785 |
|
H14 |
C5 |
H16 |
107.785 |
|
H15 |
C5 |
H16 |
107.670 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.