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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
HF/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 |
1.1403 |
|
1.1403 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.0799 |
0.3443 |
|
0.3443 |
1.0799 |
0.0000 |
| C3 |
0.0000 |
-1.0799 |
0.3443 |
|
0.3443 |
-1.0799 |
0.0000 |
| C4 |
0.0000 |
0.7208 |
-0.9450 |
|
-0.9450 |
0.7208 |
0.0000 |
| C5 |
0.0000 |
-0.7208 |
-0.9450 |
|
-0.9450 |
-0.7208 |
0.0000 |
| H6 |
0.0000 |
2.0293 |
0.8341 |
|
0.8341 |
2.0293 |
0.0000 |
| H7 |
0.0000 |
-2.0293 |
0.8341 |
|
0.8341 |
-2.0293 |
0.0000 |
| H8 |
0.0000 |
1.3757 |
-1.7910 |
|
-1.7910 |
1.3757 |
0.0000 |
| H9 |
0.0000 |
-1.3757 |
-1.7910 |
|
-1.7910 |
-1.3757 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.3416 |
1.3416 |
2.2064 |
2.2064 |
2.0522 |
2.0522 |
3.2381 |
3.2381 |
| C2 |
1.3416 |
| 2.1599 |
1.3383 |
2.2147 |
1.0683 |
3.1476 |
2.1557 |
3.2542 |
| C3 |
1.3416 |
2.1599 |
| 2.2147 |
1.3383 |
3.1476 |
1.0683 |
3.2542 |
2.1557 |
| C4 |
2.2064 |
1.3383 |
2.2147 |
|
1.4416 |
2.2085 |
3.2754 |
1.0699 |
2.2608 |
| C5 |
2.2064 |
2.2147 |
1.3383 |
1.4416 |
| 3.2754 |
2.2085 |
2.2608 |
1.0699 |
| H6 |
2.0522 |
1.0683 |
3.1476 |
2.2085 |
3.2754 |
| 4.0586 |
2.7053 |
4.2995 |
| H7 |
2.0522 |
3.1476 |
1.0683 |
3.2754 |
2.2085 |
4.0586 |
| 4.2995 |
2.7053 |
| H8 |
3.2381 |
2.1557 |
3.2542 |
1.0699 |
2.2608 |
2.7053 |
4.2995 |
| 2.7514 |
| H9 |
3.2381 |
3.2542 |
2.1557 |
2.2608 |
1.0699 |
4.2995 |
2.7053 |
2.7514 |
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Maximum atom distance is 4.2995Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
110.829 |
|
O1 |
C3 |
C5 |
110.829 |
|
C2 |
O1 |
C3 |
107.210 |
|
C2 |
C4 |
C5 |
105.566 |
|
C3 |
C5 |
C4 |
105.566 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
116.310 |
|
O1 |
C3 |
H7 |
116.310 |
|
C2 |
C4 |
H8 |
126.691 |
|
C3 |
C5 |
H9 |
126.691 |
|
C4 |
C2 |
H6 |
132.860 |
|
C4 |
C5 |
H9 |
127.743 |
|
C5 |
C3 |
H7 |
132.860 |
|
C5 |
C4 |
H8 |
127.743 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.