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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
B2PLYP/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 |
1.1857 |
|
1.1857 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1715 |
0.3746 |
|
0.3746 |
1.1715 |
0.0000 |
| C3 |
0.0000 |
0.6665 |
-1.0457 |
|
-1.0457 |
0.6665 |
0.0000 |
| C4 |
0.0000 |
-0.6665 |
-1.0457 |
|
-1.0457 |
-0.6665 |
0.0000 |
| C5 |
0.0000 |
-1.1715 |
0.3746 |
|
0.3746 |
-1.1715 |
0.0000 |
| H6 |
0.8857 |
1.7843 |
0.5973 |
|
0.5973 |
1.7843 |
0.8857 |
| H7 |
-0.8857 |
1.7843 |
0.5973 |
|
0.5973 |
1.7843 |
-0.8857 |
| H8 |
-0.8857 |
-1.7843 |
0.5973 |
|
0.5973 |
-1.7843 |
-0.8857 |
| H9 |
0.8857 |
-1.7843 |
0.5973 |
|
0.5973 |
-1.7843 |
0.8857 |
| H10 |
0.0000 |
1.3195 |
-1.9108 |
|
-1.9108 |
1.3195 |
0.0000 |
| H11 |
0.0000 |
-1.3195 |
-1.9108 |
|
-1.9108 |
-1.3195 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.4249 |
2.3288 |
2.3288 |
1.4249 |
2.0771 |
2.0771 |
2.0771 |
2.0771 |
3.3659 |
3.3659 |
| C2 |
1.4249 |
|
1.5074 |
2.3228 |
2.3430 |
1.0998 |
1.0998 |
3.0936 |
3.0936 |
2.2902 |
3.3806 |
| C3 |
2.3288 |
1.5074 |
|
1.3329 |
2.3228 |
2.1756 |
2.1756 |
3.0805 |
3.0805 |
1.0839 |
2.1662 |
| C4 |
2.3288 |
2.3228 |
1.3329 |
|
1.5074 |
3.0805 |
3.0805 |
2.1756 |
2.1756 |
2.1662 |
1.0839 |
| C5 |
1.4249 |
2.3430 |
2.3228 |
1.5074 |
| 3.0936 |
3.0936 |
1.0998 |
1.0998 |
3.3806 |
2.2902 |
| H6 |
2.0771 |
1.0998 |
2.1756 |
3.0805 |
3.0936 |
| 1.7714 |
3.9840 |
3.5685 |
2.7001 |
4.0876 |
| H7 |
2.0771 |
1.0998 |
2.1756 |
3.0805 |
3.0936 |
1.7714 |
| 3.5685 |
3.9840 |
2.7001 |
4.0876 |
| H8 |
2.0771 |
3.0936 |
3.0805 |
2.1756 |
1.0998 |
3.9840 |
3.5685 |
| 1.7714 |
4.0876 |
2.7001 |
| H9 |
2.0771 |
3.0936 |
3.0805 |
2.1756 |
1.0998 |
3.5685 |
3.9840 |
1.7714 |
| 4.0876 |
2.7001 |
| H10 |
3.3659 |
2.2902 |
1.0839 |
2.1662 |
3.3806 |
2.7001 |
2.7001 |
4.0876 |
4.0876 |
| 2.6390 |
| H11 |
3.3659 |
3.3806 |
2.1662 |
1.0839 |
2.2902 |
4.0876 |
4.0876 |
2.7001 |
2.7001 |
2.6390 |
|
Maximum atom distance is 4.0876Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
105.120 |
|
O1 |
C5 |
C4 |
105.120 |
|
C2 |
O1 |
C5 |
110.608 |
|
C2 |
C3 |
C4 |
109.576 |
|
C3 |
C4 |
C5 |
109.576 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
110.050 |
|
O1 |
C2 |
H7 |
110.050 |
|
O1 |
C5 |
H8 |
110.050 |
|
O1 |
C5 |
H9 |
110.050 |
|
C2 |
C3 |
H10 |
123.375 |
|
C3 |
C2 |
H6 |
112.175 |
|
C3 |
C2 |
H7 |
112.175 |
|
C3 |
C4 |
H11 |
127.049 |
|
C4 |
C3 |
H10 |
127.049 |
|
C4 |
C5 |
H8 |
112.175 |
|
C4 |
C5 |
H9 |
112.175 |
|
C5 |
C4 |
H11 |
123.375 |
|
H6 |
C2 |
H7 |
107.287 |
|
H8 |
C5 |
H9 |
107.287 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.