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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 C4H6O (Furan, 2,5-dihydro-)
1A1 C2V
1910171554
InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2 INChIKey=ARGCQEVBJHPOGB-UHFFFAOYSA-N
CID/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.1787 |
|
1.1783 |
-0.0324 |
0.0000 |
| C2 |
0.0000 |
1.1669 |
0.3715 |
|
0.3714 |
-0.0102 |
1.1669 |
| C3 |
0.0000 |
0.6605 |
-1.0400 |
|
-1.0396 |
0.0286 |
0.6605 |
| C4 |
0.0000 |
-0.6605 |
-1.0400 |
|
-1.0396 |
0.0286 |
-0.6605 |
| C5 |
0.0000 |
-1.1669 |
0.3715 |
|
0.3714 |
-0.0102 |
-1.1669 |
| H6 |
0.8823 |
1.7706 |
0.5992 |
|
0.6232 |
0.8655 |
1.7706 |
| H7 |
-0.8823 |
1.7706 |
0.5992 |
|
0.5747 |
-0.8984 |
1.7706 |
| H8 |
-0.8823 |
-1.7706 |
0.5992 |
|
0.5747 |
-0.8984 |
-1.7706 |
| H9 |
0.8823 |
-1.7706 |
0.5992 |
|
0.6232 |
0.8655 |
-1.7706 |
| H10 |
0.0000 |
1.3089 |
-1.9022 |
|
-1.9015 |
0.0523 |
1.3089 |
| H11 |
0.0000 |
-1.3089 |
-1.9022 |
|
-1.9015 |
0.0523 |
-1.3089 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.4189 |
2.3150 |
2.3150 |
1.4189 |
2.0614 |
2.0614 |
2.0614 |
2.0614 |
3.3475 |
3.3475 |
| C2 |
1.4189 |
|
1.4996 |
2.3091 |
2.3338 |
1.0930 |
1.0930 |
3.0755 |
3.0755 |
2.2781 |
3.3615 |
| C3 |
2.3150 |
1.4996 |
|
1.3211 |
2.3091 |
2.1674 |
2.1674 |
3.0620 |
3.0620 |
1.0788 |
2.1499 |
| C4 |
2.3150 |
2.3091 |
1.3211 |
|
1.4996 |
3.0620 |
3.0620 |
2.1674 |
2.1674 |
2.1499 |
1.0788 |
| C5 |
1.4189 |
2.3338 |
2.3091 |
1.4996 |
| 3.0755 |
3.0755 |
1.0930 |
1.0930 |
3.3615 |
2.2781 |
| H6 |
2.0614 |
1.0930 |
2.1674 |
3.0620 |
3.0755 |
| 1.7646 |
3.9564 |
3.5412 |
2.6923 |
4.0643 |
| H7 |
2.0614 |
1.0930 |
2.1674 |
3.0620 |
3.0755 |
1.7646 |
| 3.5412 |
3.9564 |
2.6923 |
4.0643 |
| H8 |
2.0614 |
3.0755 |
3.0620 |
2.1674 |
1.0930 |
3.9564 |
3.5412 |
| 1.7646 |
4.0643 |
2.6923 |
| H9 |
2.0614 |
3.0755 |
3.0620 |
2.1674 |
1.0930 |
3.5412 |
3.9564 |
1.7646 |
| 4.0643 |
2.6923 |
| H10 |
3.3475 |
2.2781 |
1.0788 |
2.1499 |
3.3615 |
2.6923 |
2.6923 |
4.0643 |
4.0643 |
| 2.6178 |
| H11 |
3.3475 |
3.3615 |
2.1499 |
1.0788 |
2.2781 |
4.0643 |
4.0643 |
2.6923 |
2.6923 |
2.6178 |
|
Maximum atom distance is 4.0643Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
104.941 |
|
O1 |
C5 |
C4 |
104.941 |
|
C2 |
O1 |
C5 |
110.649 |
|
C2 |
C3 |
C4 |
109.735 |
|
C3 |
C4 |
C5 |
109.735 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
109.616 |
|
O1 |
C2 |
H7 |
109.616 |
|
O1 |
C5 |
H8 |
109.616 |
|
O1 |
C5 |
H9 |
109.616 |
|
C2 |
C3 |
H10 |
123.322 |
|
C3 |
C2 |
H6 |
112.493 |
|
C3 |
C2 |
H7 |
112.493 |
|
C3 |
C4 |
H11 |
126.944 |
|
C4 |
C3 |
H10 |
126.944 |
|
C4 |
C5 |
H8 |
112.493 |
|
C4 |
C5 |
H9 |
112.493 |
|
C5 |
C4 |
H11 |
123.322 |
|
H6 |
C2 |
H7 |
107.645 |
|
H8 |
C5 |
H9 |
107.645 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.