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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8073 |
-2.0571 |
0.0000 |
|
-1.3904 |
1.7176 |
0.0000 |
| C2 |
-0.3800 |
-1.1309 |
0.0000 |
|
-1.1711 |
0.2278 |
0.0000 |
| C3 |
0.0000 |
0.3419 |
0.0000 |
|
0.2973 |
-0.1688 |
0.0000 |
| C4 |
-1.2180 |
1.2603 |
0.0000 |
|
0.4947 |
-1.6814 |
0.0000 |
| C5 |
-0.8247 |
2.7346 |
0.0000 |
|
1.9710 |
-2.0672 |
0.0000 |
| O6 |
1.9630 |
-1.6880 |
0.0000 |
|
-0.4988 |
2.5405 |
0.0000 |
| H7 |
0.5604 |
-3.1387 |
0.0000 |
|
-2.4529 |
2.0368 |
0.0000 |
| H8 |
-0.9960 |
-1.3875 |
0.8712 |
|
-1.6983 |
-0.1811 |
0.8712 |
| H9 |
-0.9960 |
-1.3875 |
-0.8712 |
|
-1.6983 |
-0.1811 |
-0.8712 |
| H10 |
0.6255 |
0.5501 |
-0.8726 |
|
0.7872 |
0.2724 |
-0.8726 |
| H11 |
0.6255 |
0.5501 |
0.8726 |
|
0.7872 |
0.2724 |
0.8726 |
| H12 |
-1.8374 |
1.0434 |
0.8762 |
|
0.0003 |
-2.1130 |
0.8762 |
| H13 |
-1.8374 |
1.0434 |
-0.8762 |
|
0.0003 |
-2.1130 |
-0.8762 |
| H14 |
-1.7016 |
3.3837 |
0.0000 |
|
2.1025 |
-3.1503 |
0.0000 |
| H15 |
-0.2276 |
2.9772 |
-0.8813 |
|
2.4767 |
-1.6677 |
-0.8813 |
| H16 |
-0.2276 |
2.9772 |
0.8813 |
|
2.4767 |
-1.6677 |
0.8813 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5058 |
2.5312 |
3.8867 |
5.0620 |
1.2132 |
1.1095 |
2.1117 |
2.1117 |
2.7553 |
2.7553 |
4.1683 |
4.1683 |
5.9914 |
5.2146 |
5.2146 |
| C2 |
1.5058 |
|
1.5211 |
2.5338 |
3.8911 |
2.4084 |
2.2171 |
1.0974 |
1.0974 |
2.1444 |
2.1444 |
2.7603 |
2.7603 |
4.7041 |
4.2044 |
4.2044 |
| C3 |
2.5312 |
1.5211 |
|
1.5254 |
2.5309 |
2.8238 |
3.5254 |
2.1776 |
2.1776 |
1.0936 |
1.0936 |
2.1531 |
2.1531 |
3.4854 |
2.7881 |
2.7881 |
| C4 |
3.8867 |
2.5338 |
1.5254 |
|
1.5259 |
4.3371 |
4.7448 |
2.7962 |
2.7962 |
2.1596 |
2.1596 |
1.0947 |
1.0947 |
2.1778 |
2.1692 |
2.1692 |
| C5 |
5.0620 |
3.8911 |
2.5309 |
1.5259 |
| 5.2279 |
6.0344 |
4.2167 |
4.2167 |
2.7634 |
2.7634 |
2.1572 |
2.1572 |
1.0910 |
1.0918 |
1.0918 |
| O6 |
1.2132 |
2.4084 |
2.8238 |
4.3371 |
5.2279 |
| 2.0179 |
3.0992 |
3.0992 |
2.7494 |
2.7494 |
4.7614 |
4.7614 |
6.2571 |
5.2287 |
5.2287 |
| H7 |
1.1095 |
2.2171 |
3.5254 |
4.7448 |
6.0344 |
2.0179 |
| 2.4996 |
2.4996 |
3.7912 |
3.7912 |
4.8996 |
4.8996 |
6.9035 |
6.2291 |
6.2291 |
| H8 |
2.1117 |
1.0974 |
2.1776 |
2.7962 |
4.2167 |
3.0992 |
2.4996 |
| 1.7424 |
3.0699 |
2.5266 |
2.5724 |
3.1097 |
4.9011 |
4.7657 |
4.4318 |
| H9 |
2.1117 |
1.0974 |
2.1776 |
2.7962 |
4.2167 |
3.0992 |
2.4996 |
1.7424 |
| 2.5266 |
3.0699 |
3.1097 |
2.5724 |
4.9011 |
4.4318 |
4.7657 |
| H10 |
2.7553 |
2.1444 |
1.0936 |
2.1596 |
2.7634 |
2.7494 |
3.7912 |
3.0699 |
2.5266 |
| 1.7451 |
3.0606 |
2.5118 |
3.7691 |
2.5727 |
3.1136 |
| H11 |
2.7553 |
2.1444 |
1.0936 |
2.1596 |
2.7634 |
2.7494 |
3.7912 |
2.5266 |
3.0699 |
1.7451 |
| 2.5118 |
3.0606 |
3.7691 |
3.1136 |
2.5727 |
| H12 |
4.1683 |
2.7603 |
2.1531 |
1.0947 |
2.1572 |
4.7614 |
4.8996 |
2.5724 |
3.1097 |
3.0606 |
2.5118 |
| 1.7524 |
2.5026 |
3.0692 |
2.5162 |
| H13 |
4.1683 |
2.7603 |
2.1531 |
1.0947 |
2.1572 |
4.7614 |
4.8996 |
3.1097 |
2.5724 |
2.5118 |
3.0606 |
1.7524 |
| 2.5026 |
2.5162 |
3.0692 |
| H14 |
5.9914 |
4.7041 |
3.4854 |
2.1778 |
1.0910 |
6.2571 |
6.9035 |
4.9011 |
4.9011 |
3.7691 |
3.7691 |
2.5026 |
2.5026 |
| 1.7648 |
1.7648 |
| H15 |
5.2146 |
4.2044 |
2.7881 |
2.1692 |
1.0918 |
5.2287 |
6.2291 |
4.7657 |
4.4318 |
2.5727 |
3.1136 |
3.0692 |
2.5162 |
1.7648 |
| 1.7626 |
| H16 |
5.2146 |
4.2044 |
2.7881 |
2.1692 |
1.0918 |
5.2287 |
6.2291 |
4.4318 |
4.7657 |
3.1136 |
2.5727 |
2.5162 |
3.0692 |
1.7648 |
1.7626 |
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Maximum atom distance is 6.9035Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.487 |
|
C2 |
C1 |
O6 |
124.334 |
|
C2 |
C3 |
C4 |
112.548 |
|
C3 |
C4 |
C5 |
112.081 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.384 |
|
C1 |
C2 |
H9 |
107.384 |
|
C2 |
C1 |
H7 |
115.092 |
|
C2 |
C3 |
H10 |
109.103 |
|
C2 |
C3 |
H11 |
109.103 |
|
C3 |
C2 |
H8 |
111.507 |
|
C3 |
C2 |
H9 |
111.507 |
|
C3 |
C4 |
H12 |
109.421 |
|
C3 |
C4 |
H13 |
109.421 |
|
C4 |
C3 |
H10 |
110.003 |
|
C4 |
C3 |
H11 |
110.003 |
|
C4 |
C5 |
H14 |
111.571 |
|
C4 |
C5 |
H15 |
110.832 |
|
C4 |
C5 |
H16 |
110.832 |
|
C5 |
C4 |
H12 |
109.710 |
|
C5 |
C4 |
H13 |
109.710 |
|
O6 |
C1 |
H7 |
120.573 |
|
H8 |
C2 |
H9 |
105.106 |
|
H10 |
C3 |
H11 |
105.853 |
|
H12 |
C4 |
H13 |
106.332 |
|
H14 |
C5 |
H15 |
107.902 |
|
H14 |
C5 |
H16 |
107.902 |
|
H15 |
C5 |
H16 |
107.646 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.