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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 C5H4O2 (furfural)
1A' OCCO trans
1910171554
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H INChIKey=HYBBIBNJHNGZAN-UHFFFAOYSA-N
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2514 |
-0.2659 |
0.0000 |
|
0.0932 |
1.2759 |
0.0000 |
| C2 |
1.0874 |
-1.6024 |
0.0000 |
|
-1.2362 |
1.4906 |
0.0000 |
| C3 |
-0.2397 |
-1.9335 |
0.0000 |
|
-1.9238 |
0.3083 |
0.0000 |
| C4 |
0.0000 |
0.2887 |
0.0000 |
|
0.2773 |
-0.0804 |
0.0000 |
| C5 |
-0.9474 |
-0.7039 |
0.0000 |
|
-0.9399 |
-0.7139 |
0.0000 |
| C6 |
-0.0867 |
1.7398 |
0.0000 |
|
1.6468 |
-0.5678 |
0.0000 |
| O7 |
-1.1393 |
2.3507 |
0.0000 |
|
1.9404 |
-1.7489 |
0.0000 |
| H8 |
1.9951 |
-2.1883 |
0.0000 |
|
-1.5461 |
2.5256 |
0.0000 |
| H9 |
-0.6519 |
-2.9331 |
0.0000 |
|
-2.9986 |
0.1907 |
0.0000 |
| H10 |
-2.0169 |
-0.5471 |
0.0000 |
|
-1.0871 |
-1.7848 |
0.0000 |
| H11 |
0.8956 |
2.2576 |
0.0000 |
|
2.4177 |
0.2315 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3466 |
2.2370 |
1.3688 |
2.2420 |
2.4110 |
3.5442 |
2.0613 |
3.2767 |
3.2804 |
2.5484 |
| C2 |
1.3466 |
|
1.3677 |
2.1815 |
2.2244 |
3.5424 |
4.5371 |
1.0804 |
2.1900 |
3.2788 |
3.8648 |
| C3 |
2.2370 |
1.3677 |
| 2.2351 |
1.4188 |
3.6765 |
4.3776 |
2.2493 |
1.0812 |
2.2541 |
4.3422 |
| C4 |
1.3688 |
2.1815 |
2.2351 |
|
1.3722 |
1.4536 |
2.3557 |
3.1806 |
3.2871 |
2.1832 |
2.1630 |
| C5 |
2.2420 |
2.2244 |
1.4188 |
1.3722 |
| 2.5908 |
3.0605 |
3.2958 |
2.2487 |
1.0809 |
3.4882 |
| C6 |
2.4110 |
3.5424 |
3.6765 |
1.4536 |
2.5908 |
|
1.2170 |
4.4456 |
4.7069 |
2.9926 |
1.1105 |
| O7 |
3.5442 |
4.5371 |
4.3776 |
2.3557 |
3.0605 |
1.2170 |
| 5.5160 |
5.3062 |
3.0277 |
2.0371 |
| H8 |
2.0613 |
1.0804 |
2.2493 |
3.1806 |
3.2958 |
4.4456 |
5.5160 |
| 2.7498 |
4.3348 |
4.5799 |
| H9 |
3.2767 |
2.1900 |
1.0812 |
3.2871 |
2.2487 |
4.7069 |
5.3062 |
2.7498 |
| 2.7489 |
5.4165 |
| H10 |
3.2804 |
3.2788 |
2.2541 |
2.1832 |
1.0809 |
2.9926 |
3.0277 |
4.3348 |
2.7489 |
| 4.0434 |
| H11 |
2.5484 |
3.8648 |
4.3422 |
2.1630 |
3.4882 |
1.1105 |
2.0371 |
4.5799 |
5.4165 |
4.0434 |
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Maximum atom distance is 5.5160Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
111.003 |
|
O1 |
C4 |
C5 |
109.763 |
|
O1 |
C4 |
C6 |
117.322 |
|
C2 |
O1 |
C4 |
106.908 |
|
C2 |
C3 |
C5 |
105.914 |
|
C3 |
C5 |
C4 |
106.411 |
|
C4 |
C6 |
O7 |
123.546 |
|
C5 |
C4 |
C6 |
132.915 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
115.845 |
|
C2 |
C3 |
H9 |
126.422 |
|
C3 |
C2 |
H8 |
133.152 |
|
C3 |
C5 |
H10 |
128.263 |
|
C4 |
C5 |
H10 |
125.326 |
|
C4 |
C6 |
H11 |
114.378 |
|
C5 |
C3 |
H9 |
127.663 |
|
O7 |
C6 |
H11 |
122.076 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.