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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
CCD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2512 |
-0.2674 |
0.0000 |
|
0.1763 |
1.2673 |
0.0000 |
| C2 |
1.0797 |
-1.6158 |
0.0000 |
|
-1.1496 |
1.5668 |
0.0000 |
| C3 |
-0.2441 |
-1.9360 |
0.0000 |
|
-1.9029 |
0.4321 |
0.0000 |
| C4 |
0.0000 |
0.2832 |
0.0000 |
|
0.2662 |
-0.0968 |
0.0000 |
| C5 |
-0.9527 |
-0.6945 |
0.0000 |
|
-0.9782 |
-0.6581 |
0.0000 |
| C6 |
-0.0762 |
1.7483 |
0.0000 |
|
1.6170 |
-0.6689 |
0.0000 |
| O7 |
-1.1312 |
2.3537 |
0.0000 |
|
1.8255 |
-1.8673 |
0.0000 |
| H8 |
1.9795 |
-2.2043 |
0.0000 |
|
-1.3952 |
2.6136 |
0.0000 |
| H9 |
-0.6597 |
-2.9285 |
0.0000 |
|
-2.9777 |
0.3807 |
0.0000 |
| H10 |
-2.0166 |
-0.5335 |
0.0000 |
|
-1.1905 |
-1.7129 |
0.0000 |
| H11 |
0.8961 |
2.2645 |
0.0000 |
|
2.4344 |
0.0684 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3593 |
2.2406 |
1.3670 |
2.2449 |
2.4134 |
3.5420 |
2.0694 |
3.2762 |
3.2786 |
2.5566 |
| C2 |
1.3593 |
|
1.3620 |
2.1845 |
2.2315 |
3.5571 |
4.5437 |
1.0752 |
2.1792 |
3.2800 |
3.8846 |
| C3 |
2.2406 |
1.3620 |
| 2.2326 |
1.4295 |
3.6881 |
4.3805 |
2.2398 |
1.0760 |
2.2602 |
4.3525 |
| C4 |
1.3670 |
2.1845 |
2.2326 |
|
1.3651 |
1.4670 |
2.3593 |
3.1791 |
3.2788 |
2.1757 |
2.1745 |
| C5 |
2.2449 |
2.2315 |
1.4295 |
1.3651 |
| 2.5952 |
3.0534 |
3.2981 |
2.2532 |
1.0760 |
3.4890 |
| C6 |
2.4134 |
3.5571 |
3.6881 |
1.4670 |
2.5952 |
|
1.2164 |
4.4552 |
4.7130 |
2.9953 |
1.1008 |
| O7 |
3.5420 |
4.5437 |
4.3805 |
2.3593 |
3.0534 |
1.2164 |
| 5.5183 |
5.3032 |
3.0199 |
2.0292 |
| H8 |
2.0694 |
1.0752 |
2.2398 |
3.1791 |
3.2981 |
4.4552 |
5.5183 |
| 2.7368 |
4.3313 |
4.5983 |
| H9 |
3.2762 |
2.1792 |
1.0760 |
3.2788 |
2.2532 |
4.7130 |
5.3032 |
2.7368 |
| 2.7527 |
5.4211 |
| H10 |
3.2786 |
3.2800 |
2.2602 |
2.1757 |
1.0760 |
2.9953 |
3.0199 |
4.3313 |
2.7527 |
| 4.0389 |
| H11 |
2.5566 |
3.8846 |
4.3525 |
2.1745 |
3.4890 |
1.1008 |
2.0292 |
4.5983 |
5.4211 |
4.0389 |
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Maximum atom distance is 5.5183Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.846 |
|
O1 |
C4 |
C5 |
110.506 |
|
O1 |
C4 |
C6 |
116.728 |
|
C2 |
O1 |
C4 |
106.503 |
|
C2 |
C3 |
C5 |
106.116 |
|
C3 |
C5 |
C4 |
106.028 |
|
C4 |
C6 |
O7 |
122.826 |
|
C5 |
C4 |
C6 |
132.766 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
115.937 |
|
C2 |
C3 |
H9 |
126.316 |
|
C3 |
C2 |
H8 |
133.217 |
|
C3 |
C5 |
H10 |
128.315 |
|
C4 |
C5 |
H10 |
125.657 |
|
C4 |
C6 |
H11 |
114.991 |
|
C5 |
C3 |
H9 |
127.567 |
|
O7 |
C6 |
H11 |
122.183 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.