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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/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 |
1.1493 |
|
1.1493 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.0871 |
0.3457 |
|
0.3457 |
1.0871 |
0.0000 |
C3 |
0.0000 |
-1.0871 |
0.3457 |
|
0.3457 |
-1.0871 |
0.0000 |
C4 |
0.0000 |
0.7249 |
-0.9518 |
|
-0.9518 |
0.7249 |
0.0000 |
C5 |
0.0000 |
-0.7249 |
-0.9518 |
|
-0.9518 |
-0.7249 |
0.0000 |
H6 |
0.0000 |
2.0376 |
0.8392 |
|
0.8392 |
2.0376 |
0.0000 |
H7 |
0.0000 |
-2.0376 |
0.8392 |
|
0.8392 |
-2.0376 |
0.0000 |
H8 |
0.0000 |
1.3810 |
-1.7999 |
|
-1.7999 |
1.3810 |
0.0000 |
H9 |
0.0000 |
-1.3810 |
-1.7999 |
|
-1.7999 |
-1.3810 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
O1 |
|
1.3519 |
1.3519 |
2.2226 |
2.2226 |
2.0610 |
2.0610 |
3.2565 |
3.2565 |
C2 |
1.3519 |
| 2.1742 |
1.3470 |
2.2286 |
1.0710 |
3.1634 |
2.1656 |
3.2703 |
C3 |
1.3519 |
2.1742 |
| 2.2286 |
1.3470 |
3.1634 |
1.0710 |
3.2703 |
2.1656 |
C4 |
2.2226 |
1.3470 |
2.2286 |
|
1.4499 |
2.2205 |
3.2923 |
1.0723 |
2.2703 |
C5 |
2.2226 |
2.2286 |
1.3470 |
1.4499 |
| 3.2923 |
2.2205 |
2.2703 |
1.0723 |
H6 |
2.0610 |
1.0710 |
3.1634 |
2.2205 |
3.2923 |
| 4.0752 |
2.7196 |
4.3188 |
H7 |
2.0610 |
3.1634 |
1.0710 |
3.2923 |
2.2205 |
4.0752 |
| 4.3188 |
2.7196 |
H8 |
3.2565 |
2.1656 |
3.2703 |
1.0723 |
2.2703 |
2.7196 |
4.3188 |
| 2.7620 |
H9 |
3.2565 |
3.2703 |
2.1656 |
2.2703 |
1.0723 |
4.3188 |
2.7196 |
2.7620 |
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Maximum atom distance is 4.3188Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C4 |
110.877 |
|
O1 |
C3 |
C5 |
110.877 |
C2 |
O1 |
C3 |
107.053 |
|
C2 |
C4 |
C5 |
105.597 |
C3 |
C5 |
C4 |
105.597 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H6 |
116.084 |
|
O1 |
C3 |
H7 |
116.084 |
C2 |
C4 |
H8 |
126.682 |
|
C3 |
C5 |
H9 |
126.682 |
C4 |
C2 |
H6 |
133.039 |
|
C4 |
C5 |
H9 |
127.721 |
C5 |
C3 |
H7 |
133.039 |
|
C5 |
C4 |
H8 |
127.721 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.