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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
B2PLYP=FULLultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2572 |
-0.2644 |
0.0000 |
|
-0.6587 |
1.1030 |
0.0000 |
| C2 |
1.0891 |
-1.6091 |
0.0000 |
|
-1.8758 |
0.5070 |
0.0000 |
| C3 |
-0.2396 |
-1.9347 |
0.0000 |
|
-1.7518 |
-0.8555 |
0.0000 |
| C4 |
0.0000 |
0.2900 |
0.0000 |
|
0.2742 |
0.0943 |
0.0000 |
| C5 |
-0.9477 |
-0.7026 |
0.0000 |
|
-0.3564 |
-1.1246 |
0.0000 |
| C6 |
-0.0860 |
1.7424 |
0.0000 |
|
1.6757 |
0.4850 |
0.0000 |
| O7 |
-1.1462 |
2.3511 |
0.0000 |
|
2.5960 |
-0.3197 |
0.0000 |
| H8 |
1.9948 |
-2.1944 |
0.0000 |
|
-2.7237 |
1.1732 |
0.0000 |
| H9 |
-0.6536 |
-2.9317 |
0.0000 |
|
-2.5601 |
-1.5710 |
0.0000 |
| H10 |
-2.0156 |
-0.5454 |
0.0000 |
|
0.1394 |
-2.0834 |
0.0000 |
| H11 |
0.8909 |
2.2626 |
0.0000 |
|
1.8501 |
1.5779 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3552 |
2.2429 |
1.3740 |
2.2480 |
2.4148 |
3.5521 |
2.0662 |
3.2811 |
3.2849 |
2.5534 |
| C2 |
1.3552 |
|
1.3681 |
2.1893 |
2.2295 |
3.5515 |
4.5475 |
1.0784 |
2.1878 |
3.2819 |
3.8768 |
| C3 |
2.2429 |
1.3681 |
| 2.2376 |
1.4211 |
3.6803 |
4.3807 |
2.2495 |
1.0795 |
2.2549 |
4.3469 |
| C4 |
1.3740 |
2.1893 |
2.2376 |
|
1.3723 |
1.4549 |
2.3584 |
3.1862 |
3.2874 |
2.1819 |
2.1644 |
| C5 |
2.2480 |
2.2295 |
1.4211 |
1.3723 |
| 2.5924 |
3.0601 |
3.2991 |
2.2485 |
1.0794 |
3.4889 |
| C6 |
2.4148 |
3.5515 |
3.6803 |
1.4549 |
2.5924 |
|
1.2225 |
4.4529 |
4.7085 |
2.9929 |
1.1067 |
| O7 |
3.5521 |
4.5475 |
4.3807 |
2.3584 |
3.0601 |
1.2225 |
| 5.5252 |
5.3058 |
3.0242 |
2.0390 |
| H8 |
2.0662 |
1.0784 |
2.2495 |
3.1862 |
3.2991 |
4.4529 |
5.5252 |
| 2.7491 |
4.3362 |
4.5917 |
| H9 |
3.2811 |
2.1878 |
1.0795 |
3.2874 |
2.2485 |
4.7085 |
5.3058 |
2.7491 |
| 2.7477 |
5.4191 |
| H10 |
3.2849 |
3.2819 |
2.2549 |
2.1819 |
1.0794 |
2.9929 |
3.0242 |
4.3362 |
2.7477 |
| 4.0413 |
| H11 |
2.5534 |
3.8768 |
4.3469 |
2.1644 |
3.4889 |
1.1067 |
2.0390 |
4.5917 |
5.4191 |
4.0413 |
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Maximum atom distance is 5.5252Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.895 |
|
O1 |
C4 |
C5 |
109.878 |
|
O1 |
C4 |
C6 |
117.185 |
|
C2 |
O1 |
C4 |
106.671 |
|
C2 |
C3 |
C5 |
106.114 |
|
C3 |
C5 |
C4 |
106.442 |
|
C4 |
C6 |
O7 |
123.251 |
|
C5 |
C4 |
C6 |
132.937 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
115.748 |
|
C2 |
C3 |
H9 |
126.317 |
|
C3 |
C2 |
H8 |
133.358 |
|
C3 |
C5 |
H10 |
128.258 |
|
C4 |
C5 |
H10 |
125.301 |
|
C4 |
C6 |
H11 |
114.648 |
|
C5 |
C3 |
H9 |
127.568 |
|
O7 |
C6 |
H11 |
122.101 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.