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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
B3PW91/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.1554 |
|
1.1554 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0894 |
0.3475 |
|
0.3475 |
1.0894 |
0.0000 |
| C3 |
0.0000 |
-1.0894 |
0.3475 |
|
0.3475 |
-1.0894 |
0.0000 |
| C4 |
0.0000 |
0.7153 |
-0.9568 |
|
-0.9568 |
0.7153 |
0.0000 |
| C5 |
0.0000 |
-0.7153 |
-0.9568 |
|
-0.9568 |
-0.7153 |
0.0000 |
| H6 |
0.0000 |
2.0444 |
0.8470 |
|
0.8470 |
2.0444 |
0.0000 |
| H7 |
0.0000 |
-2.0444 |
0.8470 |
|
0.8470 |
-2.0444 |
0.0000 |
| H8 |
0.0000 |
1.3725 |
-1.8127 |
|
-1.8127 |
1.3725 |
0.0000 |
| H9 |
0.0000 |
-1.3725 |
-1.8127 |
|
-1.8127 |
-1.3725 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.3562 |
1.3562 |
2.2300 |
2.2300 |
2.0675 |
2.0675 |
3.2700 |
3.2700 |
| C2 |
1.3562 |
| 2.1788 |
1.3569 |
2.2267 |
1.0777 |
3.1733 |
2.1787 |
3.2753 |
| C3 |
1.3562 |
2.1788 |
| 2.2267 |
1.3569 |
3.1733 |
1.0777 |
3.2753 |
2.1787 |
| C4 |
2.2300 |
1.3569 |
2.2267 |
|
1.4305 |
2.2406 |
3.2969 |
1.0791 |
2.2564 |
| C5 |
2.2300 |
2.2267 |
1.3569 |
1.4305 |
| 3.2969 |
2.2406 |
2.2564 |
1.0791 |
| H6 |
2.0675 |
1.0777 |
3.1733 |
2.2406 |
3.2969 |
| 4.0887 |
2.7433 |
4.3300 |
| H7 |
2.0675 |
3.1733 |
1.0777 |
3.2969 |
2.2406 |
4.0887 |
| 4.3300 |
2.7433 |
| H8 |
3.2700 |
2.1787 |
3.2753 |
1.0791 |
2.2564 |
2.7433 |
4.3300 |
| 2.7450 |
| H9 |
3.2700 |
3.2753 |
2.1787 |
2.2564 |
1.0791 |
4.3300 |
2.7433 |
2.7450 |
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Maximum atom distance is 4.3300Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
110.553 |
|
O1 |
C3 |
C5 |
110.553 |
|
C2 |
O1 |
C3 |
106.883 |
|
C2 |
C4 |
C5 |
106.005 |
|
C3 |
C5 |
C4 |
106.005 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
115.829 |
|
O1 |
C3 |
H7 |
115.829 |
|
C2 |
C4 |
H8 |
126.473 |
|
C3 |
C5 |
H9 |
126.473 |
|
C4 |
C2 |
H6 |
133.618 |
|
C4 |
C5 |
H9 |
127.521 |
|
C5 |
C3 |
H7 |
133.618 |
|
C5 |
C4 |
H8 |
127.521 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.