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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 C5H4O2 (furfural)
1A' OCCO trans
1910171554
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H INChIKey=HYBBIBNJHNGZAN-UHFFFAOYSA-N
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2577 |
-0.2519 |
0.0000 |
|
0.1244 |
1.2766 |
0.0000 |
| C2 |
1.1011 |
-1.6023 |
0.0000 |
|
-1.2133 |
1.5192 |
0.0000 |
| C3 |
-0.2289 |
-1.9334 |
0.0000 |
|
-1.9165 |
0.3427 |
0.0000 |
| C4 |
0.0000 |
0.2883 |
0.0000 |
|
0.2758 |
-0.0838 |
0.0000 |
| C5 |
-0.9446 |
-0.7119 |
0.0000 |
|
-0.9556 |
-0.6970 |
0.0000 |
| C6 |
-0.0924 |
1.7411 |
0.0000 |
|
1.6392 |
-0.5943 |
0.0000 |
| O7 |
-1.1643 |
2.3406 |
0.0000 |
|
1.9014 |
-1.7941 |
0.0000 |
| H8 |
2.0140 |
-2.1792 |
0.0000 |
|
-1.5001 |
2.5603 |
0.0000 |
| H9 |
-0.6348 |
-2.9354 |
0.0000 |
|
-2.9932 |
0.2454 |
0.0000 |
| H10 |
-2.0151 |
-0.5595 |
0.0000 |
|
-1.1208 |
-1.7657 |
0.0000 |
| H11 |
0.8777 |
2.2733 |
0.0000 |
|
2.4302 |
0.1794 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3595 |
2.2444 |
1.3688 |
2.2498 |
2.4072 |
3.5478 |
2.0704 |
3.2837 |
3.2872 |
2.5536 |
| C2 |
1.3595 |
|
1.3706 |
2.1879 |
2.2311 |
3.5501 |
4.5474 |
1.0799 |
2.1887 |
3.2861 |
3.8820 |
| C3 |
2.2444 |
1.3706 |
| 2.2334 |
1.4157 |
3.6770 |
4.3751 |
2.2564 |
1.0811 |
2.2535 |
4.3498 |
| C4 |
1.3688 |
2.1879 |
2.2334 |
|
1.3757 |
1.4558 |
2.3596 |
3.1851 |
3.2856 |
2.1862 |
2.1704 |
| C5 |
2.2498 |
2.2311 |
1.4157 |
1.3757 |
| 2.5968 |
3.0604 |
3.3025 |
2.2450 |
1.0813 |
3.4975 |
| C6 |
2.4072 |
3.5501 |
3.6770 |
1.4558 |
2.5968 |
|
1.2282 |
4.4504 |
4.7078 |
2.9983 |
1.1065 |
| O7 |
3.5478 |
4.5474 |
4.3751 |
2.3596 |
3.0604 |
1.2282 |
| 5.5255 |
5.3025 |
3.0223 |
2.0432 |
| H8 |
2.0704 |
1.0799 |
2.2564 |
3.1851 |
3.3025 |
4.4504 |
5.5255 |
| 2.7547 |
4.3426 |
4.5952 |
| H9 |
3.2837 |
2.1887 |
1.0811 |
3.2856 |
2.2450 |
4.7078 |
5.3025 |
2.7547 |
| 2.7477 |
5.4238 |
| H10 |
3.2872 |
3.2861 |
2.2535 |
2.1862 |
1.0813 |
2.9983 |
3.0223 |
4.3426 |
2.7477 |
| 4.0488 |
| H11 |
2.5536 |
3.8820 |
4.3498 |
2.1704 |
3.4975 |
1.1065 |
2.0432 |
4.5952 |
5.4238 |
4.0488 |
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Maximum atom distance is 5.5255Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.589 |
|
O1 |
C4 |
C5 |
110.122 |
|
O1 |
C4 |
C6 |
116.880 |
|
C2 |
O1 |
C4 |
106.629 |
|
C2 |
C3 |
C5 |
106.391 |
|
C3 |
C5 |
C4 |
106.268 |
|
C4 |
C6 |
O7 |
122.855 |
|
C5 |
C4 |
C6 |
132.997 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
115.675 |
|
C2 |
C3 |
H9 |
126.030 |
|
C3 |
C2 |
H8 |
133.735 |
|
C3 |
C5 |
H10 |
128.470 |
|
C4 |
C5 |
H10 |
125.261 |
|
C4 |
C6 |
H11 |
115.108 |
|
C5 |
C3 |
H9 |
127.579 |
|
O7 |
C6 |
H11 |
122.037 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.