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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
wB97X-D/cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2375 |
-0.2795 |
0.0000 |
|
-0.6505 |
1.0893 |
0.0000 |
| C2 |
1.0636 |
-1.6073 |
0.0000 |
|
-1.8583 |
0.5110 |
0.0000 |
| C3 |
-0.2558 |
-1.9245 |
0.0000 |
|
-1.7495 |
-0.8416 |
0.0000 |
| C4 |
0.0000 |
0.2823 |
0.0000 |
|
0.2683 |
0.0878 |
0.0000 |
| C5 |
-0.9518 |
-0.6891 |
0.0000 |
|
-0.3589 |
-1.1189 |
0.0000 |
| C6 |
-0.0687 |
1.7367 |
0.0000 |
|
1.6719 |
0.4747 |
0.0000 |
| O7 |
-1.1011 |
2.3557 |
0.0000 |
|
2.5813 |
-0.3140 |
0.0000 |
| H8 |
1.9582 |
-2.2040 |
0.0000 |
|
-2.7036 |
1.1757 |
0.0000 |
| H9 |
-0.6737 |
-2.9153 |
0.0000 |
|
-2.5613 |
-1.5469 |
0.0000 |
| H10 |
-2.0140 |
-0.5204 |
0.0000 |
|
0.1316 |
-2.0759 |
0.0000 |
| H11 |
0.9148 |
2.2422 |
0.0000 |
|
1.8466 |
1.5667 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3391 |
2.2217 |
1.3591 |
2.2273 |
2.4023 |
3.5233 |
2.0549 |
3.2558 |
3.2604 |
2.5423 |
| C2 |
1.3391 |
|
1.3570 |
2.1683 |
2.2147 |
3.5304 |
4.5157 |
1.0753 |
2.1746 |
3.2638 |
3.8524 |
| C3 |
2.2217 |
1.3570 |
| 2.2215 |
1.4179 |
3.6659 |
4.3628 |
2.2316 |
1.0754 |
2.2500 |
4.3280 |
| C4 |
1.3591 |
2.1683 |
2.2215 |
|
1.3599 |
1.4560 |
2.3477 |
3.1647 |
3.2678 |
2.1680 |
2.1629 |
| C5 |
2.2273 |
2.2147 |
1.4179 |
1.3599 |
| 2.5815 |
3.0484 |
3.2806 |
2.2435 |
1.0755 |
3.4751 |
| C6 |
2.4023 |
3.5304 |
3.6659 |
1.4560 |
2.5815 |
|
1.2038 |
4.4313 |
4.6911 |
2.9797 |
1.1058 |
| O7 |
3.5233 |
4.5157 |
4.3628 |
2.3477 |
3.0484 |
1.2038 |
| 5.4909 |
5.2883 |
3.0175 |
2.0191 |
| H8 |
2.0549 |
1.0753 |
2.2316 |
3.1647 |
3.2806 |
4.4313 |
5.4909 |
| 2.7263 |
4.3142 |
4.5670 |
| H9 |
3.2558 |
2.1746 |
1.0754 |
3.2678 |
2.2435 |
4.6911 |
5.2883 |
2.7263 |
| 2.7444 |
5.3966 |
| H10 |
3.2604 |
3.2638 |
2.2500 |
2.1680 |
1.0755 |
2.9797 |
3.0175 |
4.3142 |
2.7444 |
| 4.0261 |
| H11 |
2.5423 |
3.8524 |
4.3280 |
2.1629 |
3.4751 |
1.1058 |
2.0191 |
4.5670 |
5.3966 |
4.0261 |
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Maximum atom distance is 5.4909Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.983 |
|
O1 |
C4 |
C5 |
110.002 |
|
O1 |
C4 |
C6 |
117.120 |
|
C2 |
O1 |
C4 |
106.950 |
|
C2 |
C3 |
C5 |
105.877 |
|
C3 |
C5 |
C4 |
106.189 |
|
C4 |
C6 |
O7 |
123.650 |
|
C5 |
C4 |
C6 |
132.878 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
116.236 |
|
C2 |
C3 |
H9 |
126.385 |
|
C3 |
C2 |
H8 |
132.781 |
|
C3 |
C5 |
H10 |
128.414 |
|
C4 |
C5 |
H10 |
125.397 |
|
C4 |
C6 |
H11 |
114.502 |
|
C5 |
C3 |
H9 |
127.739 |
|
O7 |
C6 |
H11 |
121.848 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.