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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-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2428 |
-0.2910 |
0.0000 |
|
-0.6516 |
1.0975 |
0.0000 |
| C2 |
1.0565 |
-1.6251 |
0.0000 |
|
-1.8677 |
0.5183 |
0.0000 |
| C3 |
-0.2790 |
-1.9328 |
0.0000 |
|
-1.7592 |
-0.8479 |
0.0000 |
| C4 |
0.0000 |
0.2880 |
0.0000 |
|
0.2747 |
0.0867 |
0.0000 |
| C5 |
-0.9666 |
-0.6892 |
0.0000 |
|
-0.3662 |
-1.1293 |
0.0000 |
| C6 |
-0.0491 |
1.7420 |
0.0000 |
|
1.6760 |
0.4776 |
0.0000 |
| O7 |
-1.0836 |
2.3831 |
0.0000 |
|
2.5988 |
-0.3160 |
0.0000 |
| H8 |
1.9540 |
-2.2327 |
0.0000 |
|
-2.7174 |
1.1912 |
0.0000 |
| H9 |
-0.7082 |
-2.9289 |
0.0000 |
|
-2.5799 |
-1.5571 |
0.0000 |
| H10 |
-2.0364 |
-0.5121 |
0.0000 |
|
0.1247 |
-2.0961 |
0.0000 |
| H11 |
0.9473 |
2.2389 |
0.0000 |
|
1.8499 |
1.5773 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3471 |
2.2387 |
1.3710 |
2.2450 |
2.4087 |
3.5444 |
2.0679 |
3.2811 |
3.2866 |
2.5471 |
| C2 |
1.3471 |
|
1.3705 |
2.1855 |
2.2291 |
3.5439 |
4.5438 |
1.0838 |
2.1941 |
3.2871 |
3.8655 |
| C3 |
2.2387 |
1.3705 |
| 2.2383 |
1.4211 |
3.6820 |
4.3903 |
2.2531 |
1.0846 |
2.2599 |
4.3482 |
| C4 |
1.3710 |
2.1855 |
2.2383 |
|
1.3746 |
1.4548 |
2.3587 |
3.1894 |
3.2940 |
2.1880 |
2.1687 |
| C5 |
2.2450 |
2.2291 |
1.4211 |
1.3746 |
| 2.5986 |
3.0745 |
3.3034 |
2.2546 |
1.0844 |
3.4981 |
| C6 |
2.4087 |
3.5439 |
3.6820 |
1.4548 |
2.5986 |
|
1.2171 |
4.4509 |
4.7172 |
3.0051 |
1.1133 |
| O7 |
3.5444 |
4.5438 |
4.3903 |
2.3587 |
3.0745 |
1.2171 |
| 5.5257 |
5.3253 |
3.0480 |
2.0360 |
| H8 |
2.0679 |
1.0838 |
2.2531 |
3.1894 |
3.3034 |
4.4509 |
5.5257 |
| 2.7518 |
4.3456 |
4.5836 |
| H9 |
3.2811 |
2.1941 |
1.0846 |
3.2940 |
2.2546 |
4.7172 |
5.3253 |
2.7518 |
| 2.7578 |
5.4265 |
| H10 |
3.2866 |
3.2871 |
2.2599 |
2.1880 |
1.0844 |
3.0051 |
3.0480 |
4.3456 |
2.7578 |
| 4.0584 |
| H11 |
2.5471 |
3.8655 |
4.3482 |
2.1687 |
3.4981 |
1.1133 |
2.0360 |
4.5836 |
5.4265 |
4.0584 |
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Maximum atom distance is 5.5257Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.925 |
|
O1 |
C4 |
C5 |
109.707 |
|
O1 |
C4 |
C6 |
116.913 |
|
C2 |
O1 |
C4 |
107.032 |
|
C2 |
C3 |
C5 |
105.962 |
|
C3 |
C5 |
C4 |
106.374 |
|
C4 |
C6 |
O7 |
123.718 |
|
C5 |
C4 |
C6 |
133.380 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
116.151 |
|
C2 |
C3 |
H9 |
126.287 |
|
C3 |
C2 |
H8 |
132.925 |
|
C3 |
C5 |
H10 |
128.338 |
|
C4 |
C5 |
H10 |
125.288 |
|
C4 |
C6 |
H11 |
114.575 |
|
C5 |
C3 |
H9 |
127.751 |
|
O7 |
C6 |
H11 |
121.707 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.