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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 C5H4O2 (furfural)
1A' OCCO trans
1910171554
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H INChIKey=HYBBIBNJHNGZAN-UHFFFAOYSA-N
wB97X-D/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2494 |
-0.2565 |
0.0000 |
|
0.1505 |
1.2665 |
0.0000 |
| C2 |
1.0966 |
-1.5899 |
0.0000 |
|
-1.1631 |
1.5419 |
0.0000 |
| C3 |
-0.2203 |
-1.9312 |
0.0000 |
|
-1.9021 |
0.3998 |
0.0000 |
| C4 |
0.0000 |
0.2844 |
0.0000 |
|
0.2699 |
-0.0897 |
0.0000 |
| C5 |
-0.9380 |
-0.7046 |
0.0000 |
|
-0.9644 |
-0.6680 |
0.0000 |
| C6 |
-0.1049 |
1.7389 |
0.0000 |
|
1.6171 |
-0.6478 |
0.0000 |
| O7 |
-1.1552 |
2.3307 |
0.0000 |
|
1.8476 |
-1.8311 |
0.0000 |
| H8 |
2.0078 |
-2.1663 |
0.0000 |
|
-1.4227 |
2.5884 |
0.0000 |
| H9 |
-0.6236 |
-2.9319 |
0.0000 |
|
-2.9789 |
0.3326 |
0.0000 |
| H10 |
-2.0060 |
-0.5519 |
0.0000 |
|
-1.1563 |
-1.7297 |
0.0000 |
| H11 |
0.8673 |
2.2715 |
0.0000 |
|
2.4291 |
0.1069 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3422 |
2.2281 |
1.3614 |
2.2328 |
2.4115 |
3.5320 |
2.0549 |
3.2659 |
3.2688 |
2.5566 |
| C2 |
1.3422 |
|
1.3603 |
2.1715 |
2.2188 |
3.5390 |
4.5212 |
1.0782 |
2.1817 |
3.2716 |
3.8682 |
| C3 |
2.2281 |
1.3603 |
| 2.2265 |
1.4211 |
3.6719 |
4.3632 |
2.2405 |
1.0789 |
2.2564 |
4.3411 |
| C4 |
1.3614 |
2.1715 |
2.2265 |
|
1.3630 |
1.4583 |
2.3499 |
3.1681 |
3.2761 |
2.1734 |
2.1681 |
| C5 |
2.2328 |
2.2188 |
1.4211 |
1.3630 |
| 2.5816 |
3.0431 |
3.2885 |
2.2493 |
1.0789 |
3.4808 |
| C6 |
2.4115 |
3.5390 |
3.6719 |
1.4583 |
2.5816 |
|
1.2056 |
4.4400 |
4.6994 |
2.9770 |
1.1085 |
| O7 |
3.5320 |
4.5212 |
4.3632 |
2.3499 |
3.0431 |
1.2056 |
| 5.4979 |
5.2893 |
3.0056 |
2.0234 |
| H8 |
2.0549 |
1.0782 |
2.2405 |
3.1681 |
3.2885 |
4.4400 |
5.4979 |
| 2.7405 |
4.3263 |
4.5819 |
| H9 |
3.2659 |
2.1817 |
1.0789 |
3.2761 |
2.2493 |
4.6994 |
5.2893 |
2.7405 |
| 2.7523 |
5.4127 |
| H10 |
3.2688 |
3.2716 |
2.2564 |
2.1734 |
1.0789 |
2.9770 |
3.0056 |
4.3263 |
2.7523 |
| 4.0284 |
| H11 |
2.5566 |
3.8682 |
4.3411 |
2.1681 |
3.4808 |
1.1085 |
2.0234 |
4.5819 |
5.4127 |
4.0284 |
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Maximum atom distance is 5.4979Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
111.065 |
|
O1 |
C4 |
C5 |
110.077 |
|
O1 |
C4 |
C6 |
117.530 |
|
C2 |
O1 |
C4 |
106.868 |
|
C2 |
C3 |
C5 |
105.805 |
|
C3 |
C5 |
C4 |
106.185 |
|
C4 |
C6 |
O7 |
123.524 |
|
C5 |
C4 |
C6 |
132.393 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
115.774 |
|
C2 |
C3 |
H9 |
126.478 |
|
C3 |
C2 |
H8 |
133.161 |
|
C3 |
C5 |
H10 |
128.468 |
|
C4 |
C5 |
H10 |
125.347 |
|
C4 |
C6 |
H11 |
114.590 |
|
C5 |
C3 |
H9 |
127.717 |
|
O7 |
C6 |
H11 |
121.886 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.