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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, 2,3-dihydro-)
1A C1
1910171554
InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2 INChIKey=JKTCBAGSMQIFNL-UHFFFAOYSA-N
wB97X-D/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1255 |
2.0293 |
0.0634 |
|
1.3052 |
1.9190 |
0.0520 |
| C2 |
0.6135 |
1.0783 |
0.0332 |
|
0.6866 |
1.0334 |
0.0272 |
| H3 |
2.2461 |
-0.3830 |
0.0194 |
|
-1.3535 |
1.8329 |
0.0252 |
| C4 |
1.1975 |
-0.1166 |
0.0092 |
|
-0.6434 |
1.0166 |
0.0118 |
| O5 |
0.3443 |
-1.1779 |
-0.0568 |
|
-1.2070 |
-0.2233 |
-0.0487 |
| H6 |
-1.2898 |
1.2671 |
-0.9930 |
|
1.7058 |
-0.5824 |
-1.0031 |
| H7 |
-1.4232 |
1.3859 |
0.7630 |
|
1.8833 |
-0.6452 |
0.7519 |
| C8 |
-0.8834 |
0.8868 |
-0.0481 |
|
1.1893 |
-0.3894 |
-0.0552 |
| H9 |
-1.5964 |
-1.1013 |
-0.7364 |
|
-0.2689 |
-1.9225 |
-0.7316 |
| H10 |
-1.3902 |
-0.9691 |
1.0279 |
|
-0.2324 |
-1.6761 |
1.0321 |
| C11 |
-0.9985 |
-0.6495 |
0.0573 |
|
-0.1297 |
-1.1839 |
0.0601 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
O5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
| H1 |
|
1.0805 |
2.6602 |
2.1478 |
3.3031 |
2.7442 |
2.7202 |
2.3138 |
4.2248 |
4.0311 |
3.4187 |
| C2 |
1.0805 |
| 2.1911 |
1.3302 |
2.2740 |
2.1705 |
2.1852 |
1.5113 |
3.1979 |
3.0325 |
2.3631 |
| H3 |
2.6602 |
2.1911 |
|
1.0820 |
2.0627 |
4.0312 |
4.1407 |
3.3780 |
3.9815 |
3.8189 |
3.2558 |
| C4 |
2.1478 |
1.3302 |
1.0820 |
|
1.3633 |
3.0176 |
3.1135 |
2.3109 |
3.0547 |
2.9087 |
2.2602 |
| O5 |
3.3031 |
2.2740 |
2.0627 |
1.3633 |
| 3.0862 |
3.2201 |
2.4021 |
2.0577 |
2.0564 |
1.4476 |
| H6 |
2.7442 |
2.1705 |
4.0312 |
3.0176 |
3.0862 |
| 1.7650 |
1.0966 |
2.4019 |
3.0158 |
2.2049 |
| H7 |
2.7202 |
2.1852 |
4.1407 |
3.1135 |
3.2201 |
1.7650 |
|
1.0947 |
2.9093 |
2.3700 |
2.1956 |
| C8 |
2.3138 |
1.5113 |
3.3780 |
2.3109 |
2.4021 |
1.0966 |
1.0947 |
| 2.2214 |
2.2043 |
1.5442 |
| H9 |
4.2248 |
3.1979 |
3.9815 |
3.0547 |
2.0577 |
2.4019 |
2.9093 |
2.2214 |
| 1.7812 |
1.0916 |
| H10 |
4.0311 |
3.0325 |
3.8189 |
2.9087 |
2.0564 |
3.0158 |
2.3700 |
2.2043 |
1.7812 |
|
1.0944 |
| C11 |
3.4187 |
2.3631 |
3.2558 |
2.2602 |
1.4476 |
2.2049 |
2.1956 |
1.5442 |
1.0916 |
1.0944 |
|
Maximum atom distance is 4.2248Å
between atoms H1 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
O5 |
115.176 |
|
C2 |
C8 |
C11 |
101.318 |
|
C4 |
C2 |
C8 |
108.664 |
|
C4 |
O5 |
C11 |
107.010 |
|
O5 |
C11 |
C8 |
106.776 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
125.664 |
|
H1 |
C2 |
C8 |
125.625 |
|
C2 |
C4 |
H3 |
130.274 |
|
C2 |
C8 |
H6 |
111.682 |
|
C2 |
C8 |
H7 |
113.002 |
|
H3 |
C4 |
O5 |
114.543 |
|
O5 |
C11 |
H9 |
107.436 |
|
O5 |
C11 |
H10 |
107.180 |
|
H6 |
C8 |
H7 |
107.310 |
|
H6 |
C8 |
C11 |
112.103 |
|
H7 |
C8 |
C11 |
111.482 |
|
C8 |
C11 |
H9 |
113.764 |
|
C8 |
C11 |
H10 |
112.200 |
|
H9 |
C11 |
H10 |
109.142 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.