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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
mPW1PW91/6-31+G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
1.1546 |
|
1.1546 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.0903 |
0.3488 |
|
0.3488 |
1.0903 |
0.0000 |
C3 |
0.0000 |
-1.0903 |
0.3488 |
|
0.3488 |
-1.0903 |
0.0000 |
C4 |
0.0000 |
0.7155 |
-0.9577 |
|
-0.9577 |
0.7155 |
0.0000 |
C5 |
0.0000 |
-0.7155 |
-0.9577 |
|
-0.9577 |
-0.7155 |
0.0000 |
H6 |
0.0000 |
2.0452 |
0.8485 |
|
0.8485 |
2.0452 |
0.0000 |
H7 |
0.0000 |
-2.0452 |
0.8485 |
|
0.8485 |
-2.0452 |
0.0000 |
H8 |
0.0000 |
1.3736 |
-1.8132 |
|
-1.8132 |
1.3736 |
0.0000 |
H9 |
0.0000 |
-1.3736 |
-1.8132 |
|
-1.8132 |
-1.3736 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
O1 |
|
1.3558 |
1.3558 |
2.2302 |
2.2302 |
2.0679 |
2.0679 |
3.2703 |
3.2703 |
C2 |
1.3558 |
| 2.1807 |
1.3592 |
2.2290 |
1.0777 |
3.1751 |
2.1805 |
3.2781 |
C3 |
1.3558 |
2.1807 |
| 2.2290 |
1.3592 |
3.1751 |
1.0777 |
3.2781 |
2.1805 |
C4 |
2.2302 |
1.3592 |
2.2290 |
|
1.4311 |
2.2429 |
3.2991 |
1.0793 |
2.2576 |
C5 |
2.2302 |
2.2290 |
1.3592 |
1.4311 |
| 3.2991 |
2.2429 |
2.2576 |
1.0793 |
H6 |
2.0679 |
1.0777 |
3.1751 |
2.2429 |
3.2991 |
| 4.0903 |
2.7452 |
4.3328 |
H7 |
2.0679 |
3.1751 |
1.0777 |
3.2991 |
2.2429 |
4.0903 |
| 4.3328 |
2.7452 |
H8 |
3.2703 |
2.1805 |
3.2781 |
1.0793 |
2.2576 |
2.7452 |
4.3328 |
| 2.7473 |
H9 |
3.2703 |
3.2781 |
2.1805 |
2.2576 |
1.0793 |
4.3328 |
2.7452 |
2.7473 |
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Maximum atom distance is 4.3328Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C4 |
110.457 |
|
O1 |
C3 |
C5 |
110.457 |
C2 |
O1 |
C3 |
107.073 |
|
C2 |
C4 |
C5 |
106.006 |
C3 |
C5 |
C4 |
106.006 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H6 |
115.910 |
|
O1 |
C3 |
H7 |
115.910 |
C2 |
C4 |
H8 |
126.425 |
|
C3 |
C5 |
H9 |
126.425 |
C4 |
C2 |
H6 |
133.633 |
|
C4 |
C5 |
H9 |
127.568 |
C5 |
C3 |
H7 |
133.633 |
|
C5 |
C4 |
H8 |
127.568 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.