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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 C4H4O (Furan)
1A1 C2V
1910171554
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H INChIKey=YLQBMQCUIZJEEH-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.1861 |
|
1.1861 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1284 |
0.3472 |
|
0.3472 |
1.1284 |
0.0000 |
| C3 |
0.0000 |
-1.1284 |
0.3472 |
|
0.3472 |
-1.1284 |
0.0000 |
| C4 |
0.0000 |
0.7288 |
-0.9732 |
|
-0.9732 |
0.7288 |
0.0000 |
| C5 |
0.0000 |
-0.7288 |
-0.9732 |
|
-0.9732 |
-0.7288 |
0.0000 |
| H6 |
0.0000 |
2.0829 |
0.8500 |
|
0.8500 |
2.0829 |
0.0000 |
| H7 |
0.0000 |
-2.0829 |
0.8500 |
|
0.8500 |
-2.0829 |
0.0000 |
| H8 |
0.0000 |
1.3771 |
-1.8386 |
|
-1.8386 |
1.3771 |
0.0000 |
| H9 |
0.0000 |
-1.3771 |
-1.8386 |
|
-1.8386 |
-1.3771 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.4061 |
1.4061 |
2.2790 |
2.2790 |
2.1098 |
2.1098 |
3.3235 |
3.3235 |
| C2 |
1.4061 |
| 2.2568 |
1.3795 |
2.2788 |
1.0788 |
3.2504 |
2.2000 |
3.3249 |
| C3 |
1.4061 |
2.2568 |
| 2.2788 |
1.3795 |
3.2504 |
1.0788 |
3.3249 |
2.2000 |
| C4 |
2.2790 |
1.3795 |
2.2788 |
|
1.4577 |
2.2710 |
3.3511 |
1.0813 |
2.2768 |
| C5 |
2.2790 |
2.2788 |
1.3795 |
1.4577 |
| 3.3511 |
2.2710 |
2.2768 |
1.0813 |
| H6 |
2.1098 |
1.0788 |
3.2504 |
2.2710 |
3.3511 |
| 4.1658 |
2.7797 |
4.3818 |
| H7 |
2.1098 |
3.2504 |
1.0788 |
3.3511 |
2.2710 |
4.1658 |
| 4.3818 |
2.7797 |
| H8 |
3.3235 |
2.2000 |
3.3249 |
1.0813 |
2.2768 |
2.7797 |
4.3818 |
| 2.7542 |
| H9 |
3.3235 |
3.3249 |
2.2000 |
2.2768 |
1.0813 |
4.3818 |
2.7797 |
2.7542 |
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Maximum atom distance is 4.3818Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
109.795 |
|
O1 |
C3 |
C5 |
109.795 |
|
C2 |
O1 |
C3 |
106.739 |
|
C2 |
C4 |
C5 |
106.835 |
|
C3 |
C5 |
C4 |
106.835 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
115.592 |
|
O1 |
C3 |
H7 |
115.592 |
|
C2 |
C4 |
H8 |
126.331 |
|
C3 |
C5 |
H9 |
126.331 |
|
C4 |
C2 |
H6 |
134.613 |
|
C4 |
C5 |
H9 |
126.834 |
|
C5 |
C3 |
H7 |
134.613 |
|
C5 |
C4 |
H8 |
126.834 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.