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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
mPW1PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2550 |
-0.2450 |
0.0000 |
|
-0.6571 |
1.0969 |
0.0000 |
| C2 |
1.1127 |
-1.5814 |
0.0000 |
|
-1.8655 |
0.5088 |
0.0000 |
| C3 |
-0.2087 |
-1.9346 |
0.0000 |
|
-1.7484 |
-0.8540 |
0.0000 |
| C4 |
0.0000 |
0.2882 |
0.0000 |
|
0.2710 |
0.0980 |
0.0000 |
| C5 |
-0.9353 |
-0.7146 |
0.0000 |
|
-0.3541 |
-1.1225 |
0.0000 |
| C6 |
-0.1174 |
1.7377 |
0.0000 |
|
1.6742 |
0.4803 |
0.0000 |
| O7 |
-1.1784 |
2.3231 |
0.0000 |
|
2.5853 |
-0.3184 |
0.0000 |
| H8 |
2.0325 |
-2.1564 |
0.0000 |
|
-2.7190 |
1.1784 |
0.0000 |
| H9 |
-0.6046 |
-2.9451 |
0.0000 |
|
-2.5642 |
-1.5698 |
0.0000 |
| H10 |
-2.0104 |
-0.5687 |
0.0000 |
|
0.1486 |
-2.0840 |
0.0000 |
| H11 |
0.8616 |
2.2740 |
0.0000 |
|
1.8456 |
1.5834 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3439 |
2.2354 |
1.3635 |
2.2400 |
2.4114 |
3.5378 |
2.0635 |
3.2785 |
3.2813 |
2.5495 |
| C2 |
1.3439 |
|
1.3679 |
2.1756 |
2.2238 |
3.5397 |
4.5270 |
1.0848 |
2.1929 |
3.2832 |
3.8635 |
| C3 |
2.2354 |
1.3679 |
| 2.2325 |
1.4199 |
3.6735 |
4.3667 |
2.2522 |
1.0853 |
2.2609 |
4.3425 |
| C4 |
1.3635 |
2.1756 |
2.2325 |
|
1.3712 |
1.4543 |
2.3515 |
3.1792 |
3.2893 |
2.1853 |
2.1647 |
| C5 |
2.2400 |
2.2238 |
1.4199 |
1.3712 |
| 2.5851 |
3.0474 |
3.2995 |
2.2549 |
1.0850 |
3.4872 |
| C6 |
2.4114 |
3.5397 |
3.6735 |
1.4543 |
2.5851 |
|
1.2117 |
4.4483 |
4.7081 |
2.9837 |
1.1163 |
| O7 |
3.5378 |
4.5270 |
4.3667 |
2.3515 |
3.0474 |
1.2117 |
| 5.5114 |
5.2994 |
3.0091 |
2.0406 |
| H8 |
2.0635 |
1.0848 |
2.2522 |
3.1792 |
3.2995 |
4.4483 |
5.5114 |
| 2.7525 |
4.3435 |
4.5825 |
| H9 |
3.2785 |
2.1929 |
1.0853 |
3.2893 |
2.2549 |
4.7081 |
5.2994 |
2.7525 |
| 2.7611 |
5.4211 |
| H10 |
3.2813 |
3.2832 |
2.2609 |
2.1853 |
1.0850 |
2.9837 |
3.0091 |
4.3435 |
2.7611 |
| 4.0409 |
| H11 |
2.5495 |
3.8635 |
4.3425 |
2.1647 |
3.4872 |
1.1163 |
2.0406 |
4.5825 |
5.4211 |
4.0409 |
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Maximum atom distance is 5.5114Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
111.042 |
|
O1 |
C4 |
C5 |
109.987 |
|
O1 |
C4 |
C6 |
117.650 |
|
C2 |
O1 |
C4 |
106.942 |
|
C2 |
C3 |
C5 |
105.809 |
|
C3 |
C5 |
C4 |
106.221 |
|
C4 |
C6 |
O7 |
123.519 |
|
C5 |
C4 |
C6 |
132.364 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
115.938 |
|
C2 |
C3 |
H9 |
126.356 |
|
C3 |
C2 |
H8 |
133.020 |
|
C3 |
C5 |
H10 |
128.505 |
|
C4 |
C5 |
H10 |
125.274 |
|
C4 |
C6 |
H11 |
114.078 |
|
C5 |
C3 |
H9 |
127.835 |
|
O7 |
C6 |
H11 |
122.404 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.