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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 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
QCISD/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 |
1.1902 |
|
1.1902 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1749 |
0.3711 |
|
0.3711 |
1.1749 |
0.0000 |
| C3 |
0.0000 |
0.6672 |
-1.0454 |
|
-1.0454 |
0.6672 |
0.0000 |
| C4 |
0.0000 |
-0.6672 |
-1.0454 |
|
-1.0454 |
-0.6672 |
0.0000 |
| C5 |
0.0000 |
-1.1749 |
0.3711 |
|
0.3711 |
-1.1749 |
0.0000 |
| H6 |
0.8850 |
1.7808 |
0.5971 |
|
0.5971 |
1.7808 |
0.8850 |
| H7 |
-0.8850 |
1.7808 |
0.5971 |
|
0.5971 |
1.7808 |
-0.8850 |
| H8 |
-0.8850 |
-1.7808 |
0.5971 |
|
0.5971 |
-1.7808 |
-0.8850 |
| H9 |
0.8850 |
-1.7808 |
0.5971 |
|
0.5971 |
-1.7808 |
0.8850 |
| H10 |
0.0000 |
1.3157 |
-1.9095 |
|
-1.9095 |
1.3157 |
0.0000 |
| H11 |
0.0000 |
-1.3157 |
-1.9095 |
|
-1.9095 |
-1.3157 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.4323 |
2.3330 |
2.3330 |
1.4323 |
2.0751 |
2.0751 |
2.0751 |
2.0751 |
3.3674 |
3.3674 |
| C2 |
1.4323 |
|
1.5047 |
2.3237 |
2.3498 |
1.0961 |
1.0961 |
3.0936 |
3.0936 |
2.2849 |
3.3770 |
| C3 |
2.3330 |
1.5047 |
|
1.3344 |
2.3237 |
2.1728 |
2.1728 |
3.0779 |
3.0779 |
1.0804 |
2.1630 |
| C4 |
2.3330 |
2.3237 |
1.3344 |
|
1.5047 |
3.0779 |
3.0779 |
2.1728 |
2.1728 |
2.1630 |
1.0804 |
| C5 |
1.4323 |
2.3498 |
2.3237 |
1.5047 |
| 3.0936 |
3.0936 |
1.0961 |
1.0961 |
3.3770 |
2.2849 |
| H6 |
2.0751 |
1.0961 |
2.1728 |
3.0779 |
3.0936 |
| 1.7699 |
3.9771 |
3.5616 |
2.6986 |
4.0810 |
| H7 |
2.0751 |
1.0961 |
2.1728 |
3.0779 |
3.0936 |
1.7699 |
| 3.5616 |
3.9771 |
2.6986 |
4.0810 |
| H8 |
2.0751 |
3.0936 |
3.0779 |
2.1728 |
1.0961 |
3.9771 |
3.5616 |
| 1.7699 |
4.0810 |
2.6986 |
| H9 |
2.0751 |
3.0936 |
3.0779 |
2.1728 |
1.0961 |
3.5616 |
3.9771 |
1.7699 |
| 4.0810 |
2.6986 |
| H10 |
3.3674 |
2.2849 |
1.0804 |
2.1630 |
3.3770 |
2.6986 |
2.6986 |
4.0810 |
4.0810 |
| 2.6314 |
| H11 |
3.3674 |
3.3770 |
2.1630 |
1.0804 |
2.2849 |
4.0810 |
4.0810 |
2.6986 |
2.6986 |
2.6314 |
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Maximum atom distance is 4.0810Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
105.168 |
|
O1 |
C5 |
C4 |
105.168 |
|
C2 |
O1 |
C5 |
110.229 |
|
C2 |
C3 |
C4 |
109.718 |
|
C3 |
C4 |
C5 |
109.718 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
109.603 |
|
O1 |
C2 |
H7 |
109.603 |
|
O1 |
C5 |
H8 |
109.603 |
|
O1 |
C5 |
H9 |
109.603 |
|
C2 |
C3 |
H10 |
123.397 |
|
C3 |
C2 |
H6 |
112.375 |
|
C3 |
C2 |
H7 |
112.375 |
|
C3 |
C4 |
H11 |
126.886 |
|
C4 |
C3 |
H10 |
126.886 |
|
C4 |
C5 |
H8 |
112.375 |
|
C4 |
C5 |
H9 |
112.375 |
|
C5 |
C4 |
H11 |
123.397 |
|
H6 |
C2 |
H7 |
107.682 |
|
H8 |
C5 |
H9 |
107.682 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.