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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
B3PW91/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2359 |
-0.2981 |
0.0000 |
|
0.0882 |
1.2683 |
0.0000 |
| C2 |
1.0412 |
-1.6265 |
0.0000 |
|
-1.2371 |
1.4830 |
0.0000 |
| C3 |
-0.2882 |
-1.9235 |
0.0000 |
|
-1.9209 |
0.3049 |
0.0000 |
| C4 |
0.0000 |
0.2858 |
0.0000 |
|
0.2725 |
-0.0861 |
0.0000 |
| C5 |
-0.9654 |
-0.6810 |
0.0000 |
|
-0.9403 |
-0.7153 |
0.0000 |
| C6 |
-0.0406 |
1.7357 |
0.0000 |
|
1.6428 |
-0.5618 |
0.0000 |
| O7 |
-1.0631 |
2.3837 |
0.0000 |
|
1.9524 |
-1.7321 |
0.0000 |
| H8 |
1.9288 |
-2.2365 |
0.0000 |
|
-1.5513 |
2.5132 |
0.0000 |
| H9 |
-0.7213 |
-2.9099 |
0.0000 |
|
-2.9920 |
0.1893 |
0.0000 |
| H10 |
-2.0274 |
-0.5002 |
0.0000 |
|
-1.0880 |
-1.7824 |
0.0000 |
| H11 |
0.9561 |
2.2193 |
0.0000 |
|
2.4043 |
0.2428 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3426 |
2.2282 |
1.3669 |
2.2344 |
2.4012 |
3.5323 |
2.0586 |
3.2638 |
3.2695 |
2.5329 |
| C2 |
1.3426 |
|
1.3621 |
2.1774 |
2.2182 |
3.5320 |
4.5288 |
1.0771 |
2.1802 |
3.2687 |
3.8468 |
| C3 |
2.2282 |
1.3621 |
| 2.2280 |
1.4150 |
3.6676 |
4.3763 |
2.2391 |
1.0773 |
2.2473 |
4.3256 |
| C4 |
1.3669 |
2.1774 |
2.2280 |
|
1.3664 |
1.4505 |
2.3518 |
3.1753 |
3.2761 |
2.1744 |
2.1570 |
| C5 |
2.2344 |
2.2182 |
1.4150 |
1.3664 |
| 2.5877 |
3.0663 |
3.2858 |
2.2422 |
1.0772 |
3.4791 |
| C6 |
2.4012 |
3.5320 |
3.6676 |
1.4505 |
2.5877 |
|
1.2105 |
4.4337 |
4.6953 |
2.9911 |
1.1078 |
| O7 |
3.5323 |
4.5288 |
4.3763 |
2.3518 |
3.0663 |
1.2105 |
| 5.5044 |
5.3046 |
3.0408 |
2.0259 |
| H8 |
2.0586 |
1.0771 |
2.2391 |
3.1753 |
3.2858 |
4.4337 |
5.5044 |
| 2.7343 |
4.3205 |
4.5608 |
| H9 |
3.2638 |
2.1802 |
1.0773 |
3.2761 |
2.2422 |
4.6953 |
5.3046 |
2.7343 |
| 2.7410 |
5.3966 |
| H10 |
3.2695 |
3.2687 |
2.2473 |
2.1744 |
1.0772 |
2.9911 |
3.0408 |
4.3205 |
2.7410 |
| 4.0370 |
| H11 |
2.5329 |
3.8468 |
4.3256 |
2.1570 |
3.4791 |
1.1078 |
2.0259 |
4.5608 |
5.3966 |
4.0370 |
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Maximum atom distance is 5.5044Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.930 |
|
O1 |
C4 |
C5 |
109.668 |
|
O1 |
C4 |
C6 |
116.892 |
|
C2 |
O1 |
C4 |
106.950 |
|
C2 |
C3 |
C5 |
106.003 |
|
C3 |
C5 |
C4 |
106.449 |
|
C4 |
C6 |
O7 |
123.963 |
|
C5 |
C4 |
C6 |
133.440 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
116.157 |
|
C2 |
C3 |
H9 |
126.291 |
|
C3 |
C2 |
H8 |
132.913 |
|
C3 |
C5 |
H10 |
128.258 |
|
C4 |
C5 |
H10 |
125.293 |
|
C4 |
C6 |
H11 |
114.282 |
|
C5 |
C3 |
H9 |
127.706 |
|
O7 |
C6 |
H11 |
121.755 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.